NMPC 1505-Stigmasta-5,22-diene, 3-methoxy-, (3.beta.,22E)- (91692565)
  -OEChem-12162311123D

 81 84  0     1  0  0  0  0  0999 V2000
    8.1938    0.2561    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -0.5401    0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2460    0.7016   -0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6425    0.8551    0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.4171   -0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8489   -0.3434   -0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2914   -1.7775   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -0.3239    0.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7602    1.8353   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.7334    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.1739   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    2.1016   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.5567    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.0646    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.1967   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326   -1.3991   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    2.1219   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.5764    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    1.2139    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -1.2580    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    0.1371   -0.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9254   -2.6116   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -0.5629   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2731   -0.1697    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    0.4703   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0585   -0.3758   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -0.3815    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    1.9186    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377   -1.7365   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9612   -0.6019    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8349    2.7122   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.5886   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.9846    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.4280   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -0.5347   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -2.6984   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -1.8505   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.6625   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    2.2406    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -2.5878   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -1.8922    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    1.4208    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    1.5724   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    2.9960    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1819   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.4343    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -1.5126    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.2370    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2896    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.3474   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -2.4054    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    3.0758   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -1.6076    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0899    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.4180    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.1993    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    1.1741    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -1.4788    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0234   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    0.3078   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -2.6046   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -3.1579   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -3.1974   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -0.4354   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -0.2928    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016    0.5463   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885   -0.1579   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079    0.0193   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -1.4614   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    0.1478   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289    1.9301    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    2.4492   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605   -1.6019   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7741   -2.2680   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -2.3806   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8862   -1.1464    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0092    0.3480    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -1.1888    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9760    2.6765   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7412    2.3371    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7197    3.7613    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  2  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91692565

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
24
21
14
22
27
5
11
26
8
16
25
20
15
19
13
7
12
10
9
17
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
12 0.14
14 -0.28
15 0.14
17 -0.29
19 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
26 0.28
52 0.15
64 0.15
65 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 22 hydrophobe
1 31 hydrophobe
3 27 29 30 hydrophobe
4 24 25 27 28 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 14 17 rings
6 8 14 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
05771E1500000001

> <PUBCHEM_MMFF94_ENERGY>
92.0976

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335422362079228259
10050765 1 18123187076162791950
100830 39 18340205198911194977
10100884 174 17679592396859061963
10299344 5 18408885143992021607
10580692 12 18412262827281779543
106641 1 13334740141639898758
10674148 151 18334573551792587952
11135926 11 18409718560958495383
11181472 205 16773811263935292936
11456790 92 18334851706590696160
11578080 2 17414979525395178184
12236239 1 18059852895773883631
12592606 108 18412542145620678199
13533116 47 16773519876016067390
13811026 1 18334016094374181811
14251764 18 18333730230320553127
14251764 46 18131070442223578399
14849402 71 18340208621836645329
15021287 119 18186519943441682157
15131766 46 14834120058214439904
15183329 4 18336253605401340071
15461852 350 17560790045244036597
15849732 13 18408603669627195495
16087824 20 18338234848209640213
18608769 82 18334856104093835621
19611394 137 18042980950987865171
20105231 36 18260835895023352786
21033648 29 17702645779352324226
21150785 3 14201398291653797502
21267235 1 18408324389278702004
21315763 28 18411980287094962335
21781051 124 17677631876228935067
23559900 14 18269264841709234800
249057 3 18341894121036225814
3178227 256 18335143098098298962
335352 9 18410011065516210382
350125 39 18410290289793154388
4073 2 18041563666591808570
4093350 32 17346601841982851710
5104073 3 18263915708522571867
58083652 198 14851613193891808887
6009941 240 17822013087012433513
6086070 43 16917056794153401491
6328613 192 18342737408412044873

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
25.59
2.31
1.07
9.71
0.53
-0.45
1.77
-1.21
2.19
0.38
0.3
-0.23
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.618

> <PUBCHEM_SHAPE_VOLUME>
363.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
