NMPC 001_Oleanolic Acid PubChem CID 10494
  -OEChem-10062318423D

 81 85  0     1  0  0  0  0  0999 V2000
    7.1335   -1.3511   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.0780    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.7484    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.7948   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4469   -0.4779    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0086   -0.3454    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7571    0.3277   -0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6788    0.2478   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5632    1.4469   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4300    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    1.6076   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.2067   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.4738    0.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -1.1327    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.5576   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.7754    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.8514   -0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5304    1.8720    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.3379   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.2518   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580   -1.0741    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.4892    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.8470    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.6635   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.7094   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.7234   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8216   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417    0.5534   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.2261    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -0.5070   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.9126    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901   -2.9720   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -2.1489    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.2095   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.4324   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.4295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.8522   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0276   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.3520   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.6302    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.6738    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.1884    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.8680   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.4261   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.4534    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -2.1787    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.5525    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    2.1447    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.8158    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    2.2814   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    0.6236   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.8976   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6010    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.1682    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5526    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.4027    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -1.3647    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.8969    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.8618   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.2746   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.6377   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.6927   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.6211    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.6096   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    0.7037    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.4322   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0887   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    1.5939   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.9619    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.2890    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.2333    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886   -0.5480   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -0.3862   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781   -3.0802   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -3.9269   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -2.7967   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.3789    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.0946    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -2.2503    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -1.2934   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.7784    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 80  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 18  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 24  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 21  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  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 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 40  1  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  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 19  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
 18 49  1  0  0  0  0
 19 50  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
 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 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  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 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10494

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
17 0.06
2 -0.65
20 0.28
21 -0.29
3 -0.57
31 0.66
53 0.15
7 0.14
80 0.4
81 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 12 28 29 hydrophobe
3 2 3 31 anion
3 27 32 33 hydrophobe
6 13 17 25 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 21 rings
6 6 8 12 16 20 23 rings
6 7 10 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
000028FE00000001

> <PUBCHEM_MMFF94_ENERGY>
145.5041

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.033

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16370720430899004105
10595046 47 18409448102746393498
10675989 125 11605305035315521119
11007060 377 17894918459526888888
11135609 187 17894631504324765924
11315181 36 18411139138560544229
11545043 162 17846498119049268600
117089 54 17610348512958409899
12107183 9 17832703474342073729
12107698 1 18202001066227448481
12166972 35 18410576214340302352
12236239 1 18411138030564412020
12516196 113 18333729134966937580
12596602 18 18343300375234053656
12788726 201 18341895216743665715
13533116 47 18337954622387144428
13583140 156 17274818021955075043
13782708 43 17489586779101989766
14068700 675 18270675476483242375
14294032 229 18198910211216696729
14347332 77 18412824716024883431
14790565 3 17749959864570711348
14840074 17 16950288394488451575
14856354 85 18202567293641759255
14955137 171 18131066056355282216
15082195 135 17387708321585881036
15183329 4 17822011995726600226
15799311 1 18339935813597080950
17349148 13 18260550047864249943
17844677 252 18131351921025836160
17857418 61 18260826007680998598
18681886 176 18335979861355173512
18927931 339 18202565094977095663
19958102 18 18260259767719844766
21033648 29 16056592119327632097
21130935 74 18339919317493127026
21236236 1 18335422357198860835
21267235 1 18186804716821829067
21424621 283 12469174837322725703
21859007 373 14116422475725249875
22393880 68 17821997697268639357
23522609 53 18044686168394416508
23559900 14 18261668298344966469
23569914 152 15581131302593647395
23569943 247 17972032536386547282
24771293 8 18114741638021461524
34797466 226 17632300111886228512
350125 39 18407477769572646497
3633792 109 17895183420781354687
4015057 19 17023473057133942077
497634 4 18408602544066286485
5104073 3 18410568466593353616
6086070 43 18271235049923092704
7495541 125 18131347548532740328

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
15.62
2.54
1.72
7.03
0.08
-0.03
5.94
2.92
-2.46
-0.19
0.14
-0.17
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.641

> <PUBCHEM_SHAPE_VOLUME>
363.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
