NMPC 1360-Oleanolic acid benzoate (12094720)
  -OEChem-12162307123D

 93 98  0     1  0  0  0  0  0999 V2000
    5.2994   -0.0132    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194   -1.0828   -2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2928   -2.5929   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    2.2713    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.1356    0.0920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4521    0.0395   -0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0714   -0.3137   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7562   -0.4820    0.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6393   -1.0778    0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6370   -1.9759    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.3440    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.4479   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.2821    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    0.7276   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1561    0.8772   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.0220   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -1.6027    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5066    0.0283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7184   -2.1052   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -1.1614    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    0.1033    0.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6355    1.0390   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.1076   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.8578   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.4056    1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    1.9811    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391   -0.1519    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    2.3254    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.7834    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -2.3372   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5034    1.0867    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038   -1.5222   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    3.4634    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    2.8188   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    1.1534    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    0.8966    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    1.7559   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -0.1936    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128    1.5147   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319   -0.4347    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    0.4194   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.7178    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4084    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -2.8979    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.4369    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.8824    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.0536   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    1.0261   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.4477   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.8798   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961    1.7035   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.5276   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -2.0284    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -2.4403    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -1.6346   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.5042   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.9926   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929   -2.0466    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -0.4813    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.7200    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.6913   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.9017   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -2.1887   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.8585   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.3507   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    1.8729   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.1215    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    1.3220    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    0.7218    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    1.8456    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    2.8432    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842   -0.9992    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6921   -0.0017   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.7819    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.1455    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -2.8097    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -2.0010   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -2.5757   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -3.2764   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807    1.2967    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417    0.8618    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746    3.1724    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    4.3627    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837    3.7331    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    2.0671   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3037    3.0889   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    3.7087   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -1.7289   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265    2.6100   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.8658    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    2.1794   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -1.2857    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275    0.2319   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 35  1  0  0  0  0
  2 32  1  0  0  0  0
  2 88  1  0  0  0  0
  3 32  2  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  2  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 48  1  0  0  0  0
 15 22  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 24  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 28  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 31  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 31  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 89  1  0  0  0  0
 38 40  2  0  0  0  0
 38 90  1  0  0  0  0
 39 41  2  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12094720

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
1
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
12 -0.28
14 0.14
15 0.14
18 0.06
2 -0.65
21 0.28
22 -0.29
3 -0.57
32 0.66
35 0.63
36 0.09
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
61 0.15
8 0.14
88 0.5
89 0.15
90 0.15
91 0.15
92 0.15
93 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 13 29 30 hydrophobe
3 2 3 32 anion
3 28 33 34 hydrophobe
6 14 18 26 27 28 31 rings
6 36 37 38 39 40 41 rings
6 5 6 7 9 10 11 rings
6 5 6 8 12 15 22 rings
6 7 9 13 16 21 24 rings
6 8 12 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
00B88D0000000003

> <PUBCHEM_MMFF94_ENERGY>
180.8963

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603303747961753904
11135926 11 17458339736666830618
11181472 205 18200881669649912144
11315181 36 17749389299365571125
11456790 92 18335137596904855616
12089408 11 18335137610184986412
12539765 74 18342181046970461854
12664476 115 15985105232550212683
13782708 43 12468651516942574505
13811026 1 18202286870631245012
14294032 229 18412536626492653606
14394314 77 18335422331588124493
14849402 71 18334295387655770496
14856354 85 17203041993241386535
15289351 153 18341326722108849672
15301273 46 16805316713626434526
15461852 350 18202002174534765262
1577012 14 18410288095075233794
16989713 51 17274247492007486887
18608769 82 18040998470934629618
19315958 150 18337678516114545530
19611394 137 17459201840024907200
19841028 212 8069486815651963032
20505436 4 18411976958169234606
20511986 3 18335132048080830441
21033648 144 17967525762587985519
21298829 104 18333734606549661248
21585482 111 18261672563174210261
21792961 116 14620523307221819660
23576562 1 15840684392773861513
24771293 8 18259987076325216420
249057 3 13614237105617182720
25269216 80 17703215309427777751
335507 130 18343303707996767703
3383291 50 14273746135508844521
4073 2 18335144180741787715
4093350 32 18060140891154710046
4169191 19 18113612383063918203
4339292 15 16701448100607980503
44280117 145 18268711782448707567
44802255 64 17203607061172970957
4625314 4 18272933826027342478
5028188 123 18338805624009212806
504579 68 14405179556263754373
5080951 261 16226052236826709699
5265222 85 18202566155776528215
54039377 194 8862938373154202576
5758199 1 18260548926814404394
6201320 215 18201721691400666313
6523845 18 16200430286582318838
99344 41 18411700976191340862
9953998 17 17748829613482033769
9962374 69 12757442699341900050

> <PUBCHEM_SHAPE_MULTIPOLES>
820.28
28.62
2.79
1.56
46.83
0.61
-0.08
16.89
2.9
-3.49
0.3
-1.42
-0.28
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1767.688

> <PUBCHEM_SHAPE_VOLUME>
444.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
