NMPC 1067-Gamma-sitosterol (Clionasterol) (457801)
  -OEChem-12162303053D

 80 83  0     1  0  0  0  0  0999 V2000
    8.0179   -1.3803    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    1.1585   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3722    0.0569   -1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8993    0.1686   -1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4743    0.1105    0.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7761    0.7810   -0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2088    0.9910    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.2609    0.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4123    0.0873   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.0726    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.4395   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -0.9595   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.8138    0.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010    2.5973   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.6006   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.2118    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -1.1426   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.7299    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8369   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    1.3006   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -0.3827    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.3227    0.7337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417    2.1500    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -0.0581    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -0.6190   -0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1905   -2.0992    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333    0.3224    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -2.2395    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -3.0796   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.1081    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.9180   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.1198   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.9032    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -0.1489    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.0227    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.7558    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.8754   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.8483   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.1084    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.8489    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.2811   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.4060   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -0.7462   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.9153   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    2.7432   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.8117   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    2.7874   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    3.3480    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.1758    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.4931    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -1.7619   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    2.3760    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.8380    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    2.1388   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -1.5680   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.0885   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    2.0629    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.2464   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.5910    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -0.7787    2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -2.3354    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    2.8798    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    1.2603    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    2.6282    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.0234    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -0.7962    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516   -0.6247   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3647   -0.4868    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -2.4288    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878    0.4466    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    1.3194   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830   -1.6133    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -1.9836    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438   -3.2754    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046   -4.1127   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -2.9538    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -2.9542   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5966   -0.2966   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2554    0.6809    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8503   -1.0106    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 68  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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  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 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  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 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 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 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
457801

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
8
3
7
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
51 0.15
68 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 9 11 rings
6 13 20 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0006FC4900000005

> <PUBCHEM_MMFF94_ENERGY>
91.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17704065209792189696
10190206 1 11891324327379466575
10554248 39 9510919002353866017
106641 1 16271922723475472743
10670039 82 9223241736865547639
10693767 8 15502643880973140776
10763959 59 10737295640654947286
10906281 52 14117514393998577744
11135609 12 18202001045216770734
11646440 116 16630524029737526072
11796584 16 18260551160772476187
12035758 1 17561362889641544990
12166972 35 17458064867613624332
12236239 1 17168147797812134124
12422481 6 17560803268651684437
12643181 29 18408603670007321603
13540713 4 16915112702834798285
13690498 29 17022893541823638477
13782708 43 18334575737345326882
13811026 1 18059855056875643489
14068700 675 18259705618882211637
14251764 18 14692561131066679333
14294032 229 16589700155458305733
14849402 71 14907884024793449363
14955137 171 17989488545422136169
15119646 104 16588024585203591075
15183329 4 13190336860021825173
15188451 53 18334294271090153199
15238133 3 12103841246590043942
17913733 40 16487262058126457383
18608769 82 18131069359612375118
19611394 137 18131067147318901288
20028762 73 18113898252119837914
20105231 36 17131839738421047302
20281389 69 10087645892621653439
21267235 1 17275110484012186196
21424621 283 11383835965276814141
21623969 137 17560804324791749654
21637258 2 18113051640565366621
21756936 100 12895348898433083349
21781051 124 18059584590106140222
21792934 111 17775282734261068121
22122407 14 13182449031870469475
22224240 67 16343701028601249397
23559900 14 18262236754979393145
23569914 152 13193942102456220803
23576562 1 12252771234385365011
2838139 119 9799689264795543763
3004659 81 13695873627322843028
3009799 131 13334737933499318013
3178227 256 17275099536092894018
3633792 109 15068627067455786788
392239 28 18059860601441266507
397830 11 18200584925252133017
4340502 62 17775564226227321742
465052 167 18412263952252013628
484989 97 13912908430763751425
5104073 3 16414895540281888686
54039377 194 17022629689472172547
59682541 35 17632289098962269443
6009941 240 18129662981066549009
6086070 43 17385996235225305684
999808 66 18272931613491417890

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
20.89
2.29
1.87
11.17
0.39
-0.2
12.54
7.46
2.68
0.37
-1.22
0.29
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.398

> <PUBCHEM_SHAPE_VOLUME>
351.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
