NMPC 1542-tormentic acid (73193)
  -OEChem-12162311273D

 83 87  0     1  0  0  0  0  0999 V2000
    7.0444    0.9080    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.8163    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    2.9566   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -3.1598   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -1.7399   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -0.9560    0.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3424    0.3071   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9044    0.1338   -0.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8991   -0.4401    0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5228   -0.5249    0.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3596   -1.7002    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.3627   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.8813    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.4331   -0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0931   -0.5316    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.0139   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.6545    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.5489   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.9317   -0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2412   -1.4490    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.9795   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    0.9176    0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9248    0.9825   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.7018    0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2089   -0.6614   -1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    1.5794   -0.7767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7345    0.5407    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.8772   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764    1.6361    0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7677   -1.5389   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -0.9439    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    0.3080    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.9586   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.9986   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    2.7835    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.0159    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.1309    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -2.6878    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.1748    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -2.3515    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -2.5960    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.5688   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.5795   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    2.0650   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.9324    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.5466    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    2.2154   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    2.0078   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -2.4004    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -0.7522    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.3095   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -2.9025   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.5806   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.5536    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.5161   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.3682   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -1.7380   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.5010   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    1.1276   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.5609    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    0.5999    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.2368    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.7937    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -0.8386   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    1.6989   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317   -1.6580    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173   -2.5333   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2282   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -0.8580    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3153    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.9866    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    0.2829    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    0.2191    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    3.1214   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    3.0201   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    3.8936    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    0.8288    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    2.6809    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625    2.7896    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.7600    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    2.6891    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    3.3436   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -3.8371   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 77  1  0  0  0  0
  2 24  1  0  0  0  0
  2 81  1  0  0  0  0
  3 26  1  0  0  0  0
  3 82  1  0  0  0  0
  4 33  1  0  0  0  0
  4 83  1  0  0  0  0
  5 33  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 26  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 34  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 32  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73193

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 -0.28
14 0.14
16 0.14
19 0.06
2 -0.68
22 0.28
23 -0.29
24 0.28
26 0.28
3 -0.68
33 0.66
4 -0.65
5 -0.57
55 0.15
77 0.4
81 0.4
82 0.4
83 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 15 30 31 hydrophobe
3 4 5 33 anion
6 14 19 24 28 29 32 rings
6 6 7 8 10 11 13 rings
6 6 7 9 12 16 23 rings
6 8 10 15 18 22 26 rings
6 9 12 14 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
00011DE900000001

> <PUBCHEM_MMFF94_ENERGY>
162.5503

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.258

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334020466962424337
10290309 65 17489318468601358263
10595046 47 18337389443382567830
10906281 52 17677066693245733146
12107183 9 17830446181323200240
12236239 1 18410572881360959786
12422481 6 18041837299126632238
12616971 3 18261107469941670686
12633257 1 17894909594877738386
12788726 201 18198621223624500527
13224815 77 18259984877027731838
13533116 47 17095798837798900162
13583140 156 16988836181215401270
13690498 29 17773871086016905007
13782708 43 16916494973618598007
14068700 675 17557974320229613007
14341114 328 18411136931121394892
14394314 77 18261397711422250173
14790565 3 18334577945063797452
14840074 17 17458068166063877510
14849402 71 18188492484313892012
14856354 85 18201155559271506975
15131766 46 15215872672742134847
15183329 4 18259702293838513460
15484559 13 15370596665856116847
15788980 27 18412263939071868554
15840311 113 18191031110564563997
17349148 13 17603861213220858534
17980427 23 18333453161695556173
19319366 153 18262233301540773299
19377110 9 18333728035186076688
20511986 3 18336535054170403441
21033648 144 17676481800246355086
21033648 29 16916777474807129256
21236236 1 18409165523957728565
21424621 283 17487911008255964401
23522609 53 17896625949645938500
23559900 14 17845662430452245958
23569914 152 13106220732688955929
23569943 247 16734654279105283538
24771293 8 18261949756875284540
32027 91 17558003748786713462
34797466 226 17774733042401885860
3633792 109 17895178997255326687
3680242 22 17895195467832583144
392239 28 18260263036559085424
4073 2 17822863086456369786
4093350 32 18131352982594693806
5104073 3 17967254217074075080
57724786 102 17241059798479544556
6086070 43 18201427121036644529
86090 222 15213868069697265928

> <PUBCHEM_SHAPE_MULTIPOLES>
690.94
15.37
2.84
1.66
7.6
0.65
-0.03
5.31
2.98
-1.83
-0.31
0.29
-0.39
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1472.566

> <PUBCHEM_SHAPE_VOLUME>
379.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
