NMPC 1507-Stigmasterol glucoside (6602508)
  -OEChem-12162311123D

 99103  0     1  0  0  0  0  0999 V2000
    5.4244    0.3129   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8991    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -2.1545   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877   -1.9669   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396   -0.7915    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    2.3516    2.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.6712   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3726   -0.2888    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0291   -0.5743   -0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2673    0.7637   -0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5153    0.6774    0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5365    2.0158   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5259   -1.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2947   -1.4595    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.8563   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748   -0.8056    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -1.5272    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271    0.1601   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.6737   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.2713   -0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9847    1.8053   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.5630    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.2475   -2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.8289   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.6343   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.4642   -0.7412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7569    2.8001    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990    0.7522    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830    0.0471    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971   -0.1879   -0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1941   -0.4770    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3908   -1.0074   -0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2873   -2.0314    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4495    0.2308    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4577    0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7346    0.4635    1.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9280   -0.2916    0.9672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4809   -2.5691   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -2.7400    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236    1.7448    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765    1.7008    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.1909    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.0651   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.1486    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.2248    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    2.4549    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    2.7380   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.9932    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -2.1846   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    2.8249   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.6394   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -1.3408    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.8967    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -2.5409    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -1.2460    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.0992   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    0.9294   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -0.7317   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.9920   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    2.6375   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    2.1184    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -2.3811    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.5801   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.0186   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    1.1266   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.1421   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -1.6404   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    2.5549   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.4946   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.7106    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    3.2187   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.1641    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    3.2218   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0574    0.9702    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9261   -0.1557   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.8355    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1088   -0.1870    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   -0.4329   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1813   -2.3065    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5874    0.0057   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3333   -0.1565    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -2.2832    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -0.1773    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510    0.3850    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -2.3449   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3870   -2.1733   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5904   -3.6597   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -2.6358    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026   -3.8111    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106   -2.3355    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3847    2.1682    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6485    2.2069   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2521    2.0291    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -2.6756   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    1.4379    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    2.4065    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -1.2602   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -1.3827    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    3.1373    3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  2 36  1  0  0  0  0
  3 32  1  0  0  0  0
  3 94  1  0  0  0  0
  4 35  1  0  0  0  0
  4 97  1  0  0  0  0
  5 37  1  0  0  0  0
  5 98  1  0  0  0  0
  6 41  1  0  0  0  0
  6 99  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 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 44  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 19  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 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 22  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 59  1  0  0  0  0
 21 25  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  2  0  0  0  0
 28 74  1  0  0  0  0
 29 31  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 77  1  0  0  0  0
 32 35  1  0  0  0  0
 32 78  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 79  1  0  0  0  0
 34 40  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 37  1  0  0  0  0
 35 82  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602508

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
8
24
23
9
15
17
25
20
19
14
13
26
5
4
12
21
16
6
3
7
22
18
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
13 0.14
17 0.14
19 -0.28
2 -0.56
20 0.14
22 -0.29
24 0.14
26 0.28
28 -0.29
29 -0.29
3 -0.68
30 0.56
31 0.14
32 0.28
35 0.28
36 0.28
37 0.28
4 -0.68
41 0.28
5 -0.68
6 -0.68
62 0.15
74 0.15
75 0.15
94 0.4
97 0.4
98 0.4
99 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 40 hydrophobe
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 33 38 39 hydrophobe
4 29 31 33 34 hydrophobe
5 7 8 11 14 16 rings
6 13 19 21 24 25 26 rings
6 2 30 32 35 36 37 rings
6 7 8 9 10 12 15 rings
6 9 10 13 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0064BF0C00000001

> <PUBCHEM_MMFF94_ENERGY>
120.8596

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 12247678258556440571
10533779 47 17917718968118200790
10580692 12 18335706014562283310
11135926 11 18114174203451938823
11409948 35 13479399557685694048
11456790 92 17704075096517073553
11534866 41 18334012762588102778
12089408 11 18113907087025242989
12498461 61 18259701198722606323
12758862 56 17822015345738073833
12838862 33 18261103076865119885
13383668 251 18334008432284297077
13383668 362 18269273645748645840
13740195 50 18060418028298587595
13811026 1 18408047316538078443
15131766 46 16986288721462005704
15198563 99 12107777476811952262
15247644 1 16081090368171419042
15392192 104 18409173242699664860
15840311 113 17489872631351936292
16728433 110 17847061082715948857
16728433 281 9798876747452624219
17686467 74 18060702780436033609
19315958 150 16917354718390736774
20105231 36 18187367585445457546
20156587 128 10591774190724810640
21130935 74 18268714913353044751
21792934 111 18411699885317451716
21895431 317 17894907408370834699
23569917 315 17895207640203105803
24893992 56 17749396987937293155
335352 9 18041008349037703078
3383291 50 18186522111947057650
4353968 344 17894344468140867477
437795 160 18410854404315430003
44389302 135 18335420128063991970
4625314 4 10953747715627267857
474113 269 16081076078878449976
4874694 18 18410013218387088823
59682541 35 18343864428566542104
6081469 158 16008748017759690895
9962374 69 17967817179690799916

> <PUBCHEM_SHAPE_MULTIPOLES>
808.54
38.53
2.49
1.82
2.97
0.22
0.38
12.15
16.67
3.07
0.23
-4.22
-0.49
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.344

> <PUBCHEM_SHAPE_VOLUME>
458.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
