NMPC 1359-oleana-9(11),12-dien-3-ol (13918528)
  -OEChem-12162307123D

 79 83  0     1  0  0  0  0  0999 V2000
   -6.3909   -1.9629    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    1.3529   -0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8457    0.7327    0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7903    0.1454   -0.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1212    0.0255    0.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2444    0.2615   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.0664   -0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1539   -0.1718   -0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6344   -0.0124   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.0179    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.8412    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -0.3675    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    1.1804    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.4815    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.1413   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.4946    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.7761    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.6319    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1652    2.4927   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.7516    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.2996    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -1.4767   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.5805   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.5598   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.3618   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -0.5350    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    2.2398   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -0.7241    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    0.7652    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -2.0400   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -2.9917    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.8500    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.2811   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.8946    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    2.4569    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    2.0909    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.7767    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.7607    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.8795    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.3515    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.6867    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -2.0115   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.0543   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.5073    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -2.3366   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    1.5996    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    0.7619   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -2.4896    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.1968   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.8009   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    3.3967   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.1621    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.1405    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.7197    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.7359   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -2.4165   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.3618   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -1.1019   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.2739   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.5677   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.2029   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -0.6757    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -0.4544    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.9904   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.4968   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    3.1408   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.1467    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583   -1.1025    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.5002    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    1.6851    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    1.0134   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    0.4761    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539   -2.2341   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -2.9239   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.2105   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -2.8480    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -3.8804    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -3.2037    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612   -2.7916   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 79  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 26  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  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 26  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  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 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13918528

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
18 0.28
2 0.14
23 -0.15
24 -0.15
3 0.14
4 0.14
57 0.15
58 0.15
6 -0.28
79 0.4
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
3 12 28 29 hydrophobe
3 20 30 31 hydrophobe
6 2 3 6 9 23 24 rings
6 2 4 5 6 10 13 rings
6 3 7 8 9 11 14 rings
6 4 5 12 15 18 22 rings
6 7 8 16 17 20 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
00D4614000000001

> <PUBCHEM_MMFF94_ENERGY>
140.8587

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17132114662475196715
10319926 262 16845304795185348278
10498660 4 12973896875344798302
11089746 13 10953458527480143774
11545043 162 18041273283805180268
117089 54 18053951645724312798
11763715 3 17969802803818942540
12166972 35 17821733848748177276
12236239 1 18273217507999960712
12422481 6 17560808675572358966
12596602 18 17988925582467541434
12633257 1 17561363980431362701
12788726 201 16988858171912291640
13140716 1 17488449948471463742
13224815 77 17989203758977725796
13383661 66 16661798563815469531
13533116 47 18408044022355899122
13544653 18 18333732433501834013
13583140 156 18337380561258363628
13782708 43 17894910724159063138
14341114 176 18202003222469576190
14341114 328 17704358774764358099
14739800 52 15768348691039431232
14849402 71 17702372048407831696
14950920 106 18342745134731189139
14955137 171 17632301121287737722
15131766 46 18124038090085550437
15142383 8 18271242725050457328
15238133 3 16056608633360970674
15537594 2 18272091617242014236
15685185 35 17762902461472745588
15788980 27 18407755924033248316
15799311 1 18337683021556234038
1601671 61 16917076576472164196
17349148 13 18333455347934103444
17492 89 18269272353681076854
17844677 252 18187081749995215068
17857418 61 18273212001804356139
1813 80 18409740563980740925
18681886 176 13045941318340812188
19319366 153 18268987769263887164
19377110 9 18131068264326889456
19841028 212 18339072800592414915
19958102 18 16443060591020030971
20028762 73 18272651242506724566
20739085 24 18201443605173666404
21033650 10 16009303189348121069
21267235 1 18202285784811588678
22393880 68 14923945673640884143
23522609 53 18056789673607066976
23559900 14 17603584127510937580
23569914 152 16959524133654707991
2838139 119 10592043544354649002
3411729 13 16414055590934357960
34797466 226 16950563345536284325
350125 39 17918272065100075424
3680242 22 17846788394598760298
392239 28 18202289104162152867
460360 51 18129668482608119972
46194498 28 17603303787138738540
465052 167 18201443600989273758
474113 269 17917700298164345591
5104073 3 17703787045876639931
513202 73 18261673684365519181
6086070 43 17346016936457409993
7495541 125 18343300400787534072
86090 222 17604725369315989866

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
14.23
2.5
1.87
0.18
0.21
-0.1
8.4
-3.1
1.87
-0.03
-1.33
0.11
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.682

> <PUBCHEM_SHAPE_VOLUME>
346.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
