NMPC 1489-sitosterol-β-D-glucoside (12309060)
  -OEChem-12162311053D

101105  0     1  0  0  0  0  0999 V2000
    5.4239   -0.1538   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.1853   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -2.4203   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013   -1.7050   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648    0.4553    1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146    3.4718    1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.0068   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2039   -0.4738    1.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8746   -0.9367    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2437    0.2264   -0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4145    0.3235    0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6105    1.2284   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.2145   -1.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0041   -1.4532    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.8902   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.8591    1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.3933    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622    0.5432    0.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5974   -1.0700   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.0050   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.0697   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.5060    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.1091   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.2050   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.8260   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468    0.8090    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1083   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6630    1.6852   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513    1.1446    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673    0.0291   -0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3835   -0.1379   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3338    0.5043   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0883   -1.2607    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5151   -1.0937   -0.6681 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1798    1.7338   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4065    0.7766    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616   -1.0245    0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7145   -2.4408    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    1.2750    0.9481 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0639    0.4231    0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1968    2.7470    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.3782    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -1.7939   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.0093    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    1.2285    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    2.0456   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    1.6250   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.4553    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.5431    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.8182   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2436   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.5132    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -1.6346    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.6989    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.3693    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.3627   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -1.9250   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.4726   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.6668   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.7926   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.5594   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0393    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.9712   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -1.5066   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.5540   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.6732    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.9205   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.7831   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.2507   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.0279    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5249    1.6658    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.7799    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    1.3603   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    2.5601   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.0184   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2096    2.0764    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8664    1.3791    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3294   -0.2116   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.4786    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7107   -0.2984   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444   -1.0648    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0884   -1.5871    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.8767   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3690    1.5910   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9813    2.6453   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1016    1.9037   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3466    1.0745   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1122    1.5842    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195   -0.1132    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -1.5455    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -2.6321   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7756   -2.2729   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6388   -3.3444    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    0.9354    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.8294   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -2.6305    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    3.1622    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    2.8983    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -1.6314    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994    0.1032    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    3.3256    0.6707 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>
12309060

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
79
75
91
84
10
20
74
68
76
61
69
24
37
17
64
86
27
62
59
87
65
88
52
9
46
90
47
73
63
92
48
34
30
26
71
93
55
70
21
50
15
32
66
53
14
12
23
38
58
18
57
78
42
29
89
33
67
19
13
43
16
81
45
22
44
56
2
39
80
77
54
49
25
40
31
3
83
82
85
51
6
11
36
4
72
7
8
60
28
5
41

> <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>
00BBD24400000001

> <PUBCHEM_MMFF94_ENERGY>
126.3678

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 13901907800480894587
10580692 12 18113621149862380482
11135926 11 17385719192807688131
11443803 9 18408885144488491755
11456790 92 16732709354958305173
12089408 11 16917073222561453435
12664476 115 17312822675676267389
12758862 56 16660651790663375157
12838862 33 17676482852987771083
13617811 41 14405188361859237562
13740195 50 18343301487936330339
13811026 1 18113907069539645859
14251764 46 16298108675080324175
14344974 52 18343581863601815043
14359421 15 12108047948989714760
15065858 18 18411418410630326263
15131766 46 17700683228929037600
15289351 153 17894630332405836325
15320294 125 15719391754966385866
15347591 1 16734694067760978815
15840311 113 18272937120346334580
16728433 110 18343584041145309985
16992752 21 13470692542812361763
17686467 74 18131354116318763537
1818759 1 10087638204641087505
19301679 30 14418400059055103874
19315958 150 17704358753437598990
21792934 111 18259704502132647164
21792961 116 14923937951748576671
232437 2 12324244966848749689
24771293 8 18041284271323423437
24893992 56 17023193747142118569
3092352 35 16917348113274451582
335352 9 17530975682447826878
3383291 50 17458349671648899682
3525247 94 18409447003335824219
4173938 188 18272650182097721019
437795 160 18261956357854604507
439807 62 12829204482319357840
5381727 24 17313108571203038619
54583773 228 14764629711889166889
6081469 158 14418134019299747006
6126387 218 18409167727829897843
9663363 56 13623532368718883158

> <PUBCHEM_SHAPE_MULTIPOLES>
808.54
40.27
2.18
1.74
14.04
0.42
0.07
6.77
-7.63
-1.22
-0.46
-1.09
0.22
3.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.876

> <PUBCHEM_SHAPE_VOLUME>
460.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
