NMPC 992-Echinocystic acid (73309)
  -OEChem-12172309093D

 82 86  0     1  0  0  0  0  0999 V2000
   -3.0593    1.4301   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -1.3314   -0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    2.6787    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.0812    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.8816    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -0.5052    0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1348   -0.4843    0.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6276    0.6000   -0.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8128    0.3549   -0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7250   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.4432    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.7769   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.2844   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.5346    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7373   -1.3566    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    1.9272   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.8075    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6741   -1.9452    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.7904   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282    1.6974    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2896    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.2132   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4676    0.0416    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -2.0519    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.0389   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.6188   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.5514   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -1.9883   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -0.7734    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.9223   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.0552    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    1.5080    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -3.1382    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -2.4787   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.0533   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.1272   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.7512   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.3221   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.3675   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    2.3293    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.9162    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0650    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.4073    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    2.6091   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    2.4330    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -2.4275   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -2.5380    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    2.7917   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.2659    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.7844    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    2.7327    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -2.0037    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -1.6605   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.2074    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3947    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    1.1223    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -1.7857    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783   -3.1026    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.7299   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.4359   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.8313   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -1.3037   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -2.5227   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.5291   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    1.3545   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -0.7532    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -0.8587   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    0.4744   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    2.0014   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    0.7945   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.0747    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.5652    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    1.1439    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.4942   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775   -4.0361    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -2.8640    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -3.4072    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -3.3328   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -2.7959   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -1.6899   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873   -1.1045   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    3.1466    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 74  1  0  0  0  0
  2 22  1  0  0  0  0
  2 81  1  0  0  0  0
  3 32  1  0  0  0  0
  3 82  1  0  0  0  0
  4 32  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 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 22  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  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 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 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 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73309

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
11 -0.28
14 0.14
15 0.14
17 0.06
19 0.28
2 -0.68
21 -0.29
22 0.28
3 -0.65
32 0.66
4 -0.57
52 0.15
74 0.4
8 0.14
81 0.4
82 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 13 30 31 hydrophobe
3 28 33 34 hydrophobe
3 3 4 32 anion
6 14 17 26 27 28 29 rings
6 5 6 7 9 10 12 rings
6 5 6 8 11 15 21 rings
6 7 9 13 18 22 24 rings
6 8 11 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00011E5D00000001

> <PUBCHEM_MMFF94_ENERGY>
161.5781

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411419539963969558
11007060 377 18041284360895121280
11545043 162 17561083605061134698
11578080 2 16662032631333705855
117089 54 17974577093861298651
12107183 9 17979357456241274897
12107698 1 17917428774125458857
12166972 35 18342740745121755152
12236239 1 18343023276760413168
12596602 18 18131070441870157352
13224815 77 17240760662064250321
13583140 156 16845573089128927915
13782708 43 17275102846975050990
14068700 675 18059005207480951039
14347332 77 18342736351596720143
14840074 17 17531252750840696439
14856354 85 18130795551056971991
14955137 171 17917710223126838728
15082195 135 17533510173394313596
15183329 4 18113339704718416790
15361156 5 17967828123452346204
15788980 27 17967533441556578060
15799311 1 18339936917466934118
17349148 13 18342740723493437307
17844677 252 17775284988701699640
17857418 61 18335699459571745134
18681886 176 18409163346910495528
19958102 18 18333724741052344374
21033648 29 15267061406718772891
21130935 74 18342455916551182634
21236236 1 18410576184523165251
21267235 1 18333734654643685963
21424621 283 13407612401144036671
21859007 373 13613427800355342059
221357 26 18261106391735892638
22393880 68 18040704840783798620
22950370 63 18410575063552271820
23522609 53 18119559628796060636
23559900 14 18336258059003143141
23569914 152 16668195337809467991
23569943 247 18119811301485373578
24771293 8 18334858359933510428
34797466 226 17346321535553483368
350125 39 18409446994897947841
3633792 109 18187072980220207061
497634 4 18411136935658916565
508706 21 17167863041058331572
5104073 3 18343014476493451338
7495541 125 17917427670055015688
9896288 288 18271539598492038579

> <PUBCHEM_SHAPE_MULTIPOLES>
676.23
15.67
2.68
1.75
9.59
0.62
-0.05
5.74
3.01
-2.41
-0.04
-0.51
-0.38
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.146

> <PUBCHEM_SHAPE_VOLUME>
371.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
