NMPC 1538-Tigogenin (99516)
  -OEChem-12162311263D

 74 79  0     1  0  0  0  0  0999 V2000
   -3.3237   -0.8753   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    0.3454    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    0.2845   -0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    0.8810   -0.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1709   -0.4748    0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373    0.7889    0.5184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890   -0.7183   -0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5139    0.4238    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1737   -0.7178    0.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0169    0.2303   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9404   -1.4631   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.9934    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.8300    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.4446   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4710   -1.1970    0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144   -2.0970    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.3287   -0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5641   -2.3095   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.0303   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    1.2845    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -1.4844   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.4199   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    2.7522    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.7283    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    0.4699   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.3370    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1925   -0.5899   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748   -0.6923    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -0.5814    0.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8781   -1.6977    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.4669    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    1.1023    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.7023   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.3417    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.0625    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -1.6828   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.4166    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    1.9798    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.9787    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    2.0434   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    2.6050    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.6720   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2465    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.8866   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -2.2122    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -3.2809    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -2.3666   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    0.8815   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.3192   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    2.0397   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.7700    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    2.0924   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -2.3794    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.7421   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    0.2486   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.2587   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.4397   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    3.4902    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    3.1717    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    2.6186    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    1.5649    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    0.3052    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    0.3771   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    1.4578   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -0.7388    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9425   -0.3990   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -1.5777   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306   -0.5893    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.6670    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590    0.3827    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.3966   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651   -1.6649    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   -1.5981   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4146   -2.6834    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 71  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99516

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
17 0.56
2 -0.56
26 0.28
28 0.28
3 -0.68
71 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 6 9 14 17 rings
5 4 5 6 9 11 rings
6 10 15 20 21 24 26 rings
6 2 17 25 27 28 29 rings
6 4 5 7 8 12 13 rings
6 7 8 10 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
000184BC00000001

> <PUBCHEM_MMFF94_ENERGY>
117.0662

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.161

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261948639993552536
10050765 1 18123470480133797403
10299344 5 17632577162840986839
11315181 36 17676491653233647585
11646440 116 18273218612017585440
11719270 70 18259981566051552202
11963148 33 18259980509126153018
12166972 35 18202282519761270552
12236239 1 17418373592824438354
12516196 113 18202281407311596640
12596602 18 17489590043218781218
12838862 33 18338498816893305616
13073987 5 18341894039315679217
13533116 47 18271805760950768888
13685833 64 18410856568467088179
13782708 43 18115868499620896938
13862211 1 18411981347160658561
13914758 101 15357688665654973557
14170010 4 18411134766273164080
14251764 18 18202283619092899947
14394314 77 18272657805654369305
14849402 71 17417523752015140824
14856354 85 15482665815068890733
15142383 8 11312060941437726810
15183329 4 18413669110515658806
15196674 1 18339642226928295824
15788980 27 16226051080483376412
15849732 13 17894910754392535223
17349148 13 18060424607893066277
17492 89 18050847720098157082
1813 80 17313391097502608188
18335252 114 7853578989194385259
18608769 82 18338233872998356283
19377110 9 17775569719353284835
19489759 90 15574713578292217933
19841028 212 17968652709802581146
21049683 271 18408606993600352508
21130935 74 18272090448415499387
21150785 3 17095242531785384327
21236236 1 18340486669218047769
21267235 1 18413393124638975746
21521721 280 17988640839605832682
21623969 137 18410294704914000510
22149856 69 18342470209674160859
22224240 67 18412538843212645434
23516275 137 15194747686538520990
23522609 53 18124910982143199345
23559900 14 18339071722101475529
23569917 315 18334018272245497842
23569943 247 17983308023391531058
24771750 20 18045513168404682988
3004659 81 17967814942714490708
335352 9 18410293652657354910
3383291 50 18334858346436549587
34797466 226 17203612605648506708
350125 39 18411418405897742985
3545911 37 18411136943816353802
3633792 109 18336254670722248957
4073 2 18187371982346685459
4325135 7 18413387635444028863
4340502 62 18342737429712716990
5104073 3 18266742385197393377
59682541 35 18340486767532401474
59755656 215 18409168775876154486
7226269 152 8214146261666290591

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.37
2.12
1.13
5.07
0.21
0.28
-5.51
-0.88
0.04
-0.2
0.28
0.19
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1285.937

> <PUBCHEM_SHAPE_VOLUME>
330.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
