NMPC 1587-Ursolic acid (64945)
  -OEChem-12162311453D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.0594   -1.3627    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.9016   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    1.5897   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.9257    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3998   -0.3254   -0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9713   -0.2220   -0.7573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7988    0.4702    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6399    0.2684    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    1.4673    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -0.3343   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.6194    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.1797    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.5137   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5820   -0.8468   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.7237    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.6510   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.7602    0.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1084    1.4353    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    2.0789   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8777   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376   -1.2675    0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3144    0.6755   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -1.7650   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -1.7784    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7009   -0.4322    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    0.4545    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -2.0292    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9349    1.2333   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    0.4224    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -0.7314   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.7677   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -3.0485    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -2.7876    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.1205    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.4539    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    2.4319    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.7939    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.9745    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    2.4057    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.6915   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -0.2475   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.8684   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.2117    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    2.4709    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -2.3642   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -1.9865   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    2.3765    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.8007    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.3119   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    3.0182   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.8587   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.4124   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178   -1.9612    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.6221   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    0.3807   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.7269   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911   -1.2435   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190   -2.8163   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.5933    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.8426    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.1272    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -1.2905    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.2232    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.3134    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.6636   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    2.2397   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.0307   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059    1.2642    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -0.2479    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    1.4514    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613    0.2592    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -0.5226   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.8468    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -3.2743   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -3.9170    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.9505    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123   -1.3851    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -2.9984    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.2068    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -3.7477    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5666   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 77  1  0  0  0  0
  2 31  1  0  0  0  0
  2 81  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 31  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  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
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 32  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64945

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
17 0.06
2 -0.65
20 -0.29
21 0.28
3 -0.57
31 0.66
52 0.15
7 0.14
77 0.4
81 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 12 28 29 hydrophobe
3 2 3 31 anion
6 13 17 24 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 20 rings
6 6 8 12 16 21 23 rings
6 7 10 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0000FDB100000001

> <PUBCHEM_MMFF94_ENERGY>
145.9301

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941

> <PUBCHEM_SHAPE_FINGERPRINT>
11488393 25 16299495068532056346
12107183 9 17766284171668140379
12107698 1 18187082811078905692
12166972 35 18261114079986335132
12236239 1 18411702092888047609
12422481 6 17846220999185200799
12616971 3 18412825776412144759
12633257 1 17775568611409893363
12788726 201 17274834531577629961
13224815 77 17846778511657297365
13533116 47 18260552225523321922
13726171 33 17272868733995082520
13782708 43 17458623389239479106
14341114 176 18272652346154102267
14341114 328 18131071528159409079
14790565 3 17703515488296153769
14849402 71 18271239530444193552
14856354 85 18131077090716869535
15131766 46 18191590972046740181
15142383 8 18341890736470205520
15183329 4 17988927777438207889
15238133 3 16917074317419346923
15250474 111 18202272632910228199
15788980 27 18261109664611787349
15799311 1 18338247054015552219
1601671 61 17274829055604784805
17349148 13 18187085057241176392
17492 89 18196653986942864398
17844677 252 18260549996192949389
17857418 61 18343580724591592715
17980427 23 15696560379072722056
1813 80 18114179752702581477
19319366 153 18340761637335278790
19377110 9 18272090508576092378
20028762 73 18340204086198375314
20511986 3 18272076193666294423
21033648 29 17967799544618860149
21267235 1 18202004292533903742
22393880 68 17313372384261235119
22950370 63 18341893013119097697
23522609 53 18056226715385445113
23559900 14 17240493515298918584
23569914 152 16378836862970303007
23569943 247 17314779690304740547
3004659 81 18272655632352703518
3411729 13 16557605617074665152
34797466 226 16805607013943235381
350125 39 18343017770659663052
3633792 109 18187916275969994791
3680242 22 18131078107922530858
392239 28 18341900666941165235
4073 2 18263925612559050138
4098825 35 18187081728420223077
4340502 62 18334011726751326154
439807 62 18410855478057624163
460360 51 18056768632603883957
46194498 28 17531248370517191932
463206 1 18341326777611121234
465052 167 18273216395693114774
5104073 3 17846212284707289219
513202 73 18188491268505123017
6086070 43 17346014728970677329
70251023 43 18041275474723739272
7495541 125 18201717362099238992

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
15.19
2.63
1.69
7.5
0.48
-0.07
4.81
2.58
-2.68
0.01
0.52
-0.27
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1403.972

> <PUBCHEM_SHAPE_VOLUME>
365.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
