NMPC 716-Campesterol glucoside (70699334)
  -OEChem-12012308493D

 98102  0     1  0  0  0  0  0999 V2000
    5.3797    0.8654    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -1.2333   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    0.1733   -1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6622    0.2605    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244   -2.1677   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.4842    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.0098    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5467    0.7302   -0.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1211    1.2891   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3663    0.6838    0.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7073    0.3822    0.1105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6442    0.2947    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    1.2607    0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769    1.1848   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7669    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.8372   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    0.9693   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.7138    0.9829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5152    2.5149    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.2936   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    0.3349    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.1478   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    2.7012    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.4928   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    0.6005    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2524    0.4791    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.5262    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8692   -0.1184    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -0.9594   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -1.2148   -0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1067    0.1898   -0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9986   -1.2493   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6389   -2.4798   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.6051   -0.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2667   -0.0156    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3136   -1.4542   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8867   -2.2904    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -1.8122    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0343   -1.5262    0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2086   -3.3025    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.3631   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.3796   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.3935    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.7107    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.7910    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.4779    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.6721   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    2.2621   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    1.7921    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.1561    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    1.7337   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223    0.0576   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.6185   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -0.0641   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    1.7713    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    3.0449    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    3.0382    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.6540    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.7143    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.4306    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.1585   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    2.7256    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.3640    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    3.1541    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    1.3805   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.5274   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.1328    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.5773    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    1.1810   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643    0.7148    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.4997   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -0.1214    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.3093    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.1600    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237   -1.1996   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2987   -1.6725    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9310   -0.3845   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.4788   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0698   -0.2655    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580   -3.3680   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -2.3849   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5332   -2.6542   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    1.6955   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551    0.4510    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4050   -2.4715   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3971   -0.7499   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1687   -1.2834   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7627   -3.3024    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0499   -2.0757    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7926   -2.2876    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.3656    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -1.9281    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    0.6346   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -3.8527    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -3.7219   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483   -0.1391    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634   -1.9252   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -4.4395    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  2 38  1  0  0  0  0
  3 34  1  0  0  0  0
  3 93  1  0  0  0  0
  4 35  1  0  0  0  0
  4 96  1  0  0  0  0
  5 39  1  0  0  0  0
  5 97  1  0  0  0  0
  6 40  1  0  0  0  0
  6 98  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 43  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 44  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  0  0  0  0
 31 34  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 35 39  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699334

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
27
11
50
16
33
17
57
35
46
56
26
44
49
24
39
9
60
32
41
58
22
29
55
7
12
43
31
34
42
47
28
38
18
20
59
8
37
40
5
30
45
13
19
14
4
53
48
23
6
25
36
15
10
54
52
1
21
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
13 0.14
17 0.14
2 -0.56
20 -0.28
22 -0.29
24 0.14
27 0.28
3 -0.68
31 0.56
34 0.28
35 0.28
38 0.28
39 0.28
4 -0.68
40 0.28
5 -0.68
6 -0.68
61 0.15
93 0.4
96 0.4
97 0.4
98 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 33 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 32 36 37 hydrophobe
5 18 26 29 30 32 hydrophobe
5 7 8 11 14 16 rings
6 13 20 21 24 25 27 rings
6 2 31 34 35 38 39 rings
6 7 8 9 10 12 15 rings
6 9 10 13 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0436C94600000002

> <PUBCHEM_MMFF94_ENERGY>
127.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15267344019793511028
10190206 1 15213286510336450125
10533779 47 14476973255174429646
11386260 185 16950567730724573373
11408170 108 18334017173329240963
11411753 29 18342167874100432745
11456790 92 15482673515929590803
11534866 41 17489594454530516038
11578821 258 8862644812003013694
11607047 74 17971197168746091413
12539745 222 18060703876006206441
12741549 16 17418096525482057601
13560911 43 17203327810177105416
13740195 50 11311769597760151189
13782708 43 18261394420838088688
13811026 1 17530966873400999347
13947947 74 14634865349795840869
14117953 113 15864072082879662343
14118638 360 16226036757121229545
14415361 349 17967530212174442307
14747282 305 18339355263216276031
14931854 50 15647050456668255265
150020 25 16515407399839893345
15183329 4 15792022143317688928
15198563 99 16371001858773448869
15247644 1 18411138047513023590
15347590 135 15769783442435320871
15352257 5 18260270724803532330
15392192 104 17132119048570443812
16067689 302 18411981326108880743
1818759 1 18334858338331462603
18603816 31 18272365426103691183
19301679 30 17773885199205235476
19302320 297 14620789435779339514
20105231 36 17918000447901120926
2026 5 18334854961691265099
21781055 127 13182751397942186936
21792934 111 13973967606258012683
21792938 703 17822301223430796755
21895431 317 18337387150292798234
23576562 1 14924803349246763839
3178227 256 15698000755598701896
335352 9 16081084909990820345
45377200 153 18114746044689484723
4760202 170 7997967964287569038
504579 68 16226046708723510551
54039377 194 18273214201349941833
9962374 69 18410289254658407429

> <PUBCHEM_SHAPE_MULTIPOLES>
787.97
35.57
2.63
1.85
20.79
1.94
-0.11
30.09
-4.38
-1.19
0.26
1.34
-0.31
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1637.729

> <PUBCHEM_SHAPE_VOLUME>
446.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
