NMPC 587-anticopalic acid (5367608)
  -OEChem-12012304123D

 54 55  0     1  0  0  0  0  0999 V2000
   -6.3443   -1.0567   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -1.4823    1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.0875   -0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2817   -0.0907    0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4884   -1.0838    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.9142   -0.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5125   -1.3108   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.2773    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -2.4054   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.2174   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.8792   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.1117    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    2.2233   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.1835   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.4538    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.5185    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.0515   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    3.4115   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.3502    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.5499    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.3829   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -1.0376    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.5775    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.1401   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.2113   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.8395   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    1.8469    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    1.1396    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -2.9582    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -3.0545   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -3.1973   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.8320   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.1046   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8345   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.3275   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    3.1014    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.6526    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.7358   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.1131    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -2.2571    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.6042    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.8043    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -0.3720   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    0.4334    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.2103    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.2873   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.0153    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    3.4836   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    4.3384   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.4717    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.2810    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    0.6566    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.4857   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690   -1.4771   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367608

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
68
4
74
105
24
127
108
28
98
85
17
42
112
101
32
99
135
123
25
109
104
120
125
78
16
133
47
124
50
117
93
116
111
132
83
57
56
90
126
58
13
96
67
61
103
118
69
22
72
136
89
121
53
31
40
80
52
114
63
18
79
87
119
46
134
41
3
75
107
110
29
6
65
82
45
27
15
113
26
128
62
130
43
59
122
84
92
106
60
20
51
86
34
48
94
44
88
19
10
36
30
137
38
129
131
7
55
73
97
115
64
2
14
76
9
100
35
21
49
5
33
81
95
39
71
70
8
66
54
12
37
23
91
77
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
12 0.14
13 -0.28
17 0.14
18 -0.3
19 -0.28
2 -0.57
20 0.14
21 -0.14
22 0.71
48 0.15
49 0.15
53 0.15
54 0.5
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 5 15 16 hydrophobe
6 3 4 5 7 9 10 rings
6 3 4 6 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E73800000001

> <PUBCHEM_MMFF94_ENERGY>
71.3672

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18342464734108205985
11595378 159 15482399677140936419
11796584 16 17895192186715036675
12293681 25 17839165329906216693
12363563 72 18260834765388288361
12553582 1 18343867718764621135
12596602 18 17203610388949731283
12633257 1 17417518207259248603
12769317 202 8646775473643927015
12824470 246 17533487942332040842
12892183 10 17203041885518829681
13083527 12 18260263028280309556
13464513 79 18342457045525707254
13533116 47 18201721790954274003
13544653 18 18188491268198992600
13583140 156 16343128122512884673
14178342 30 17916595211193972609
14251740 57 17918001546400470487
14251764 30 17130167320377833166
14252887 29 18272652316263514882
14341114 328 15625931058575126923
14787075 74 18333732416696251250
14863182 85 18201445761680025902
15183329 4 17603574211475663775
15210252 30 9079108990283332766
15342816 4 18113899304227984778
16752209 62 16733256859987361485
16945 1 17199915931903069068
17349148 13 18201435913446174279
17857418 61 18343017809694319895
1813 80 18336552633303020221
18186145 218 11963690875510026740
18222031 100 18272091595513957357
19438510 23 13756068698279160642
19862831 5 13695593234783236493
20028762 73 17916859231514082503
20369508 70 18260829332254567925
20388580 30 17676488332743834644
20626108 58 17895189948709657518
20645477 70 17968099745853038583
20739085 24 18342449391883761252
20775530 9 16955063388957666786
21033648 29 14979676516554627139
21452121 199 18260832562059931980
21637258 2 17313370185633807106
21756936 100 14475237216624840506
22393880 68 12324254874816029985
2255824 54 18268719491967569661
23558518 356 16904947009256140668
23559900 14 17168423865651735941
2748010 2 17340952401416292076
2838139 119 10735573818420540146
3009799 131 11386370306068483962
3737641 26 17700708259149048086
465052 167 18411976958221332650
54040823 5 18261398892131327572
633830 44 11097866215228508067
7808743 9 11311470542153053706
8988823 20 17845926433860386757
960060 61 15864072070290549007
9841814 1 18410017662564968557

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.74
2.72
1.73
18.16
1.28
-0.31
-8.01
-2.09
-1.26
0.3
-1.14
-0.25
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.263

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
