NMPC 574-Alpha-amyrin (73170)
  -OEChem-12012304063D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.7560   -1.4058    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.9760   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1493   -0.3866   -0.4704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7291   -0.3602   -0.6988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    0.6414    0.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3675    0.3657    0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2852    1.7343    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.2662   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.3186   -0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7901    1.7886    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.1106   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9331    0.2614    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.9627    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.1267   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.8311   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.8152    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.9039   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.0214   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.3469    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3389   -1.2413    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1303    0.2870   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -0.1412    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.9638   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    1.0576   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -1.3387    0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0331    0.0746    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.9378   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    1.1179   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    0.7755    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -2.7645    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442   -2.2971    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.0145    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -0.1887    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    2.7583    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.2657    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.6907   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.3027    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    2.4147   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    2.4076    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.7205   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.7643   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -2.1916   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -2.3842    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.3413   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    2.8164    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.2800    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    2.9107   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.5168   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    2.0625   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.6356   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0600    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -1.7560    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.3640   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.1182   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.1240   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.2443    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.3688    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -1.1542    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -1.6202   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -3.0298   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    2.0564   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.7755   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.6511   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    0.0774    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    0.4012    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.9582   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    1.4851   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    2.0124   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    2.1492   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662    0.7196   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    1.1669   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.2951    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377    1.8588    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    0.5606    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.7967    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -3.1347   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -3.4719    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -2.1196    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -3.3421    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -2.3597    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 30  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 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 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73170

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.14
18 -0.29
20 0.28
5 0.14
50 0.15
8 -0.28
81 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 12 28 29 hydrophobe
6 2 3 4 6 7 10 rings
6 2 3 5 8 14 18 rings
6 4 6 12 15 20 23 rings
6 5 8 9 11 13 16 rings
6 9 11 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00011DD200000001

> <PUBCHEM_MMFF94_ENERGY>
139.0246

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17489583480893712210
10675989 125 16615336170576091529
11578080 2 15287355247525920957
11646440 116 15913334614714646787
12107183 9 17836370341251931882
12166972 35 18040156231916414244
12236239 1 18407761438723958808
12422481 6 18131074779301575966
12596602 18 18334575741455574162
12616971 3 18261112984531875508
12633257 1 18060422395800260217
12788726 201 17417823815763003176
13140716 1 17845362430949154550
13224815 77 18273496783932206565
13533116 47 18113901559544621266
13583140 156 18263351525749798253
13782708 43 17095239203117353498
14068700 675 16771517803350449767
14251764 18 18202566194203860523
14341114 176 18341615901681544654
14341114 328 18344150288784230086
14790565 3 17846225517449111417
14849402 71 18269832181335868128
14856354 85 18271252724135113031
15131766 46 17898865800913659317
15142383 8 18337668620541427020
15183329 4 18273497879133127068
15238133 3 17203334372876213465
15250474 111 18272362118150834415
15685185 35 17758123971037595164
15788980 27 17967532371856500989
15799311 1 18335151924198264707
1601671 61 17560808731433359612
17349148 13 18113340821030086156
17492 89 18194118517608783666
17844677 252 17967534562479895261
17857418 61 18412542106691399562
1813 80 18114473296294502285
18222031 100 14345796058644958166
19377110 9 18413672417867193906
20511986 3 18341320150185984943
21033648 29 17821994428656557125
21267235 1 18342178835336194830
22393880 68 17241031129002793191
23522609 53 18195557915077867265
23559900 14 18342729745705157361
23569914 152 15943389601962695311
23569943 247 16662035933778363706
2838139 119 10952052255712726026
3004659 81 18341057358855030326
3411729 13 16987422313269874608
34797466 226 16153710972002152732
350125 39 18343580746388377240
3633792 109 18114168732460006727
3680242 22 18272378529199246954
392239 28 18412270527699394075
4073 2 18190745425733627866
4340502 62 18260547844678064978
439807 62 18335984250928229987
460360 51 18197225745372790437
46194498 28 17240482546332234076
465052 167 18412830196213170990
5104073 3 18131349747413448243
513202 73 17968658216345577997
6086070 43 17560218298559620285
7495541 125 18342457062521064304

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.05
2.44
1.62
2.57
0.48
-0.11
4.72
4.31
-1.33
0.09
0.46
-0.18
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.838

> <PUBCHEM_SHAPE_VOLUME>
352.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
