NMPC 1488-sitosterol-3-O- β-D-glucopyranoside (12309056)
  -OEChem-12162311053D

101105  0     1  0  0  0  0  0999 V2000
    4.1830    0.1891   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -0.8092   -0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.6706    1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -4.2000    1.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -3.6883    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605   -0.2954   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.0353   -0.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1447    2.2838    0.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6381    2.5065    0.9406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0551    2.4886   -0.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1134    1.2988   -0.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060    1.1035   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    2.7466   -0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658    2.2818    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.2540   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.7464    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.6055    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198    0.1647   -0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2800   -0.3420    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    2.0568    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    2.2950   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.5461    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    4.2764   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.0139    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.3772   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    0.5966   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    1.5838   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6431   -0.2701   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5378   -0.4112   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248   -1.7602   -0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2027   -0.5956    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6249   -2.7565   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -1.5189    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.9281    0.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2652   -3.0458   -2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -2.3229   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -2.8908    1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9533   -2.7836    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -1.5698   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8440   -2.9704    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   -1.6209   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.1643    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    3.5302    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.3436   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    2.1668   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.9530   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    0.2111   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    1.6257    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    3.2844    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.3532   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    0.3441   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    2.5286    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.9185    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.9851    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    0.5821    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -0.7000    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -0.5797    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -1.1620    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.4171    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    2.8885   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    1.2489   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    1.0692    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    4.8299   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    4.5553   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    4.6482    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.0199    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.3582    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.4216   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.9685   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521    0.8796    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    1.5147   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.7747   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.8700   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    0.5848   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -0.9356   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829   -0.5707   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5150    0.0847   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.2327   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -0.0833    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5355   -3.7155   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -0.9695    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -0.8861    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -2.3849   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2030   -3.2906   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932   -2.2005   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8389   -3.9038   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7408   -3.0768   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2669   -1.3771   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142   -2.2083    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -2.5988    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0411   -3.3725    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147   -3.4118    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   -2.5216    3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -1.0382    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -3.5306   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -1.2586    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314   -2.0892   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336   -2.1647   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -4.7889    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553   -3.1949    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    0.1791   -1.9643 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 39  1  0  0  0  0
  3 34  1  0  0  0  0
  3 96  1  0  0  0  0
  4 37  1  0  0  0  0
  4 99  1  0  0  0  0
  5 40  1  0  0  0  0
  5100  1  0  0  0  0
  6 41  1  0  0  0  0
  6101  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 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 18  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 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 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 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  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 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 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 29  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 78  1  0  0  0  0
 31 34  1  0  0  0  0
 31 79  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 80  1  0  0  0  0
 33 38  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 37  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 40  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309056

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
65
61
60
39
51
63
34
45
68
69
66
42
62
15
8
70
48
50
35
57
6
29
26
56
67
59
18
49
16
47
46
64
38
41
5
40
12
58
2
55
31
23
17
30
25
44
9
36
14
20
71
43
27
28
19
11
53
32
3
33
4
24
22
13
37
10
21
52
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
100 0.4
101 0.4
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
37 0.28
39 0.28
4 -0.68
40 0.28
41 0.28
5 -0.68
6 -0.68
62 0.15
96 0.4
99 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 38 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 32 35 36 hydrophobe
5 7 8 11 14 16 rings
6 13 20 21 24 25 27 rings
6 18 26 29 30 32 33 hydrophobe
6 2 31 34 37 39 40 rings
6 7 8 9 10 12 15 rings
6 9 10 13 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00BBD24000000001

> <PUBCHEM_MMFF94_ENERGY>
134.106

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10258705 36 18042415797601274523
10280341 67 11891339789599134550
10533779 1 7853574578226393647
10693767 8 18334852805511466776
11386260 185 16805607026775910501
11456790 92 16343710954096571091
11578821 258 8358259246387689047
117089 54 18336551529528255659
13627175 4 17917708037346974023
13782708 43 18335419110799801157
13811026 1 18335416889547309251
14068700 675 18200873964521177592
15131766 46 8646479700778986837
15510800 12 18201733829188682702
16994733 274 8790880779179422269
19315092 285 18130784530414231184
19841028 212 18413102874896367075
20165401 70 18342171215547403351
2026 5 18410572890784798999
20691028 202 9078819784559622278
208703 8 18339355275636303986
21033648 29 12535629388097047813
21057603 130 18411423874256150576
21133410 171 16228549068734956314
21585483 132 18336256860438587075
21792938 703 18334017203029678354
21792965 106 11170453722711914111
21987483 16 17701251671685830643
23569943 247 18265895748533476139
24893989 43 18272938254387052046
24983565 74 17985812956014507855
25025965 108 17754165385231870514
2838139 119 10954327154609206036
3383291 50 18131631179752404071
3711267 37 10737281312554202215
397830 11 11311776228899999733
406291 66 18342454837844172879
439807 62 18411419518826821197
4461854 278 17704075101113273822
474113 269 18342453760429484047
4760202 70 18409740577931324748
54039377 194 18343305868523436663
5874358 3 17345734405361376607
6201320 221 18340469124751735823
9555976 147 17845101671048417889
9962374 69 18408041823185119192

> <PUBCHEM_SHAPE_MULTIPOLES>
808.54
29.3
4.95
1.94
22.46
1.87
0.15
41.33
-6.68
-4.42
0.85
1.56
0.15
-2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.125

> <PUBCHEM_SHAPE_VOLUME>
460.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
