NMPC 689-Bufalin (9547215)
  -OEChem-12012308303D

 62 66  0     1  0  0  0  0  0999 V2000
   -0.1770   -3.2454   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    2.2218    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.0113    0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477    1.6817   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.8369    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4267   -1.4695   -0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6381    0.0666   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1617   -1.0473   -0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0925    0.4664   -0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1521   -0.2322   -0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5270    0.7488   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.1553   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.1984    0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5438   -2.1563    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.5763    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.7532   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.0932    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    2.0059   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.3507    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.0029   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.0441   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.5774    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    1.8678    1.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1865    0.2779    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.5811   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -0.4368    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.0543   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    1.2479    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.8945   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    0.4576    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -0.0566   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    1.1737   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.6148   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.4621   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.7950   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    0.6811    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -3.2451    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.9408    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.7842    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -2.4644    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -2.2077    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.1840   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -1.9621    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.5503    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.5398   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    2.2465   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.0967    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -0.1150    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.6560   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.4528   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -2.6476   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    0.1898   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.0061   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.6406   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    3.6454    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.5041    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    2.2134    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -3.7319    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.1828   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.4266    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    3.1895    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    3.0344   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 58  1  0  0  0  0
  2 23  1  0  0  0  0
  2 61  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547215

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
13 0.14
2 -0.68
23 0.28
24 -0.14
25 -0.15
26 -0.07
27 -0.14
28 0.71
3 -0.23
4 -0.57
5 0.28
58 0.4
59 0.15
60 0.15
61 0.4
62 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
5 5 8 13 15 17 rings
6 3 24 25 26 27 28 rings
6 5 6 7 8 11 12 rings
6 6 7 9 10 14 16 rings
6 9 10 18 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0091ADCF00000001

> <PUBCHEM_MMFF94_ENERGY>
111.5675

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.012

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17560526213133108480
10692045 39 18263070059864474810
11089746 13 18343581824039767638
11578080 2 17630870776491844008
11796584 16 11602832272187515905
11961588 58 16917058997149675723
12166972 35 14548473362515553636
12403259 327 16009038318720160192
12403259 415 18340218452393423115
12422481 6 17749938982022720332
12633257 1 16226047824966588752
12670546 177 11959735983951357736
13140716 1 17393023055767676810
13224815 77 17532369966830062006
13402501 40 18412823607575863192
13533116 47 18335985250959037179
13544653 18 11602822423579326101
13583140 156 18340496658895091395
13692114 37 18186523237423966979
13965767 371 18115010996725741084
14178342 30 18044658839580366698
14251764 30 8358260345498052361
14739800 52 18263068964494846457
14955137 171 18048875200274587418
15183329 4 10592046835063929939
15238133 3 18041002864670667652
15664445 248 12535331420704345154
17349148 13 17386009511327354295
17492 54 15913046546957744809
193927 3 11169905070049914328
20157964 124 18273214175395391909
20197701 30 18408039607077018083
20715895 44 18272367538383250329
20775438 99 9942936929307216172
21033648 29 18336555991951517488
21421861 104 15502375651738938492
21452121 103 18335979796408398746
21475661 188 18409447020293673112
21792934 111 18041288656875819193
21859007 373 17170098267347875653
22149856 69 18191612829951792097
22950370 63 9151178666379748809
23227448 37 18200590414431184071
23559900 14 18114476569049077374
2838139 119 18340762633941524349
3472631 163 18131627910970490052
34797466 226 17775570819250014813
350125 39 18261396594518750092
4340502 62 18113340791297365001
465052 167 11458429015938085505
474 4 18114189605357207355
495365 180 18412265021514241002
5104073 3 18261119539353401385
513532 50 18201445753247827038
7808743 9 18119258508807359852
7970288 3 8718286636357939784
8509985 295 17530687601790270413
86090 222 12396574066554205768
960060 61 13901908907722438097

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
12.2
2.79
1.61
11.69
0.18
-0.23
-9.1
2.13
-1.1
0.32
-1.21
0.03
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1193.873

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
