NMPC 029-Arjunglucoside I (14658050)
  -OEChem-10062318543D

105110  0     1  0  0  0  0  0999 V2000
    8.2403   -1.6171   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    0.5198   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    4.3349    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -0.7228    2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -0.1775    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.0477   -1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.3527   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -2.1755    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -3.5359    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5689   -4.4466   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.8761   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.1432    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8273    0.4264   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0510   -0.5402   -0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7435    1.1088    0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6007   -1.0578    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3194   -0.8514    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.7824   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.7861    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -1.8061    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2066    2.4415   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2372    1.1479   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    0.2993   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6369    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.7620    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8438   -1.2181   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.5327    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183   -0.9112   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8964    1.7911   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.4085   -1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6655   -1.6859   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    2.2111    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    3.9912   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5491    2.5396    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    4.6804   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -2.0009    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -3.2180   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    4.0504    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4137   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    4.5455   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    6.1917    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.4595    0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0029   -1.9558    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6662   -3.2582    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0773   -2.6105   -1.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1710   -3.1553   -0.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5927   -2.3886   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2300    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1395    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.1227    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.4252    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.6778    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1412    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.2817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.9277   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.4639   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.2404   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.6044   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.3720    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.5576    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -2.1065   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.5957    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -0.8532   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.4866    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.0606    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.0292    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.2765   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.2365   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.5946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.9806   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.4126   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    2.8741    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    2.8491    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.8029    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    4.3850   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.1766    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    2.3396   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.5099    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -2.5960    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -3.8177    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -3.7662    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -3.2016   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2699    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    4.5067    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    5.0147   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    3.5064   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    5.0391   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    6.3827    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    6.6944   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    6.6712   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -1.0103   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    0.8019   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    5.2382    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045   -0.4694    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.1345    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.1871    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -4.1077    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -3.3054   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554   -2.5054   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -2.8534    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -3.3107   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980   -1.6473   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053   -2.7888    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033   -4.3288   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -2.5431   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 91  1  0  0  0  0
  2 30  1  0  0  0  0
  2 92  1  0  0  0  0
  3 33  1  0  0  0  0
  3 93  1  0  0  0  0
  4 36  1  0  0  0  0
  4 94  1  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6 39  2  0  0  0  0
  7 42  1  0  0  0  0
  7 45  1  0  0  0  0
  8 43  1  0  0  0  0
  8100  1  0  0  0  0
  9 44  1  0  0  0  0
  9103  1  0  0  0  0
 10 46  1  0  0  0  0
 10104  1  0  0  0  0
 11 47  1  0  0  0  0
 11105  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  2  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 28  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 21 54  1  0  0  0  0
 22 29  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 25 39  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 38  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 38  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 43  1  0  0  0  0
 42 95  1  0  0  0  0
 43 44  1  0  0  0  0
 43 96  1  0  0  0  0
 44 46  1  0  0  0  0
 44 97  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14658050

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
17
18
19
16
11
10
2
15
4
20
14
3
5
12
7
13
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 -0.68
100 0.4
103 0.4
104 0.4
105 0.4
11 -0.68
15 0.14
18 -0.28
2 -0.68
21 0.14
22 0.14
25 0.06
28 0.28
29 -0.29
3 -0.68
30 0.28
33 0.28
36 0.28
39 0.66
4 -0.68
42 0.56
43 0.28
44 0.28
45 0.28
46 0.28
47 0.28
5 -0.43
6 -0.57
67 0.15
7 -0.56
8 -0.68
9 -0.68
91 0.4
92 0.4
93 0.4
94 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 1 donor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 35 40 41 hydrophobe
6 12 13 14 16 17 19 rings
6 12 13 15 18 22 29 rings
6 14 16 20 23 28 30 rings
6 15 18 21 24 25 27 rings
6 21 25 33 34 35 38 rings
6 7 42 43 44 45 46 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00DFAA0200000001

> <PUBCHEM_MMFF94_ENERGY>
200.0392

> <PUBCHEM_FEATURE_SELFOVERLAP>
126.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17911808963990012319
10622 236 18187083936270620842
11062273 23 18269559347717273705
11115154 58 18261392300105542957
11135609 149 18123456435976017357
11227688 84 18337672026856967117
11331351 85 18201165451172078913
11607047 403 18051122890163143424
11763715 3 18263667176035263773
11991303 11 18045496422865038437
12106331 60 18410017632553276598
131258 43 18265059200489150052
13690498 29 18413390925536728989
13692115 27 18342736373430051307
13782708 43 18131910451685009858
14068700 675 18335421291872859285
14114206 34 18113610184663265513
14118638 360 18259991483531491014
14856354 85 18198341758597603780
15131766 46 14856167383148077581
15361156 5 18410578374935283257
15444296 8 18411703197332706573
15448158 91 18202846564994467206
15484559 13 13344826734705951564
15876981 60 18261404325286388117
15968369 26 17323800444813428497
16989713 51 18272933808478163062
17686467 74 18412259576065545696
19841028 212 17771056388038007871
20511986 3 17678741125201900096
21223535 225 13768192887838251383
21639891 77 18202002096956783801
23569914 152 13192546809737443674
3388396 114 17898595290788008380
3504750 166 17972589997138778034
397830 11 17846769720629330672
42767 28 16443331114183590575
44280117 145 18337395938248715318
504843 32 18047752594950461389
5080951 261 18200305525172004361
508180 173 15140956288046891807
5223283 242 18264757948458796135
6058803 2 17969787367769367976
613672 6 18193254494689743243
6673363 416 18339936991462943556
6691757 9 18129390302715708137
6700243 42 17913806905277160788

> <PUBCHEM_SHAPE_MULTIPOLES>
902.68
18.66
6.49
2.41
19.91
6.65
-0.53
-22.9
-2.4
-14.8
-0.3
-0.68
-1.28
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1921.311

> <PUBCHEM_SHAPE_VOLUME>
493.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
