213329
  -OEChem-04262418453D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.4180    0.3867   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    2.2126   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.0245    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.2244   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    0.2371    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.4622    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.6422   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.6504    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    0.4626   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.0415   -2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.0701    2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.8288    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.0207    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.2708    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.3460    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.9842   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    0.9124   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    0.9281    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.5277   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.2929   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -0.9977   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.6897   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.7212    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9667    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.3290    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.5616    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -3.3351    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -1.7338    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    1.0447   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.18
11 0.18
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.63
17 0.15
18 0.15
19 0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.5
3 0.33
4 -0.33
5 -0.33
6 -0.02
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 16 anion
5 3 4 5 7 8 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0003415100000001

> <PUBCHEM_MMFF94_ENERGY>
57.741

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269554945064701241
10608611 8 18129940208130322784
11471102 22 14634865366421276070
11640471 11 17749679574725211276
11725454 13 16985142900367319624
12138202 97 17917711339686278734
12236239 1 17676485077327227688
12251169 10 16443066101431006643
124424 183 17775850112330630370
12500047 106 18342173388658261014
13134695 92 16415480428933279472
13538477 17 17968374662224907483
13764800 53 18410582794556702003
13965767 371 17679863704371178708
15219456 202 17632581599431225942
15279307 12 17603863437829542498
15775835 57 18040716986914401140
16752209 62 18263635337574443507
16945 1 18338516472871304867
17357990 137 17677064506917254950
18186145 218 17917718954847774137
19049666 15 17775018855274420706
19422 9 17749106737941768770
20233049 118 18334856104252389776
20279233 1 17632582673104471838
20510252 161 18270122438871280859
20645477 70 16558759992287463212
21524375 3 18338794516438067459
21639500 275 15554160488701028338
22802520 49 17631471010935003032
23402539 116 18272078418253736156
23493267 7 17896057497611940083
23526113 38 17561093483554714358
23557571 272 18057332879531680270
23559900 14 18273502269639268982
23598291 2 17530679926873551374
25 1 17632585902756309027
2748010 2 15911346818404099834
276578 36 18336829697385104779
31174 14 14129061443195228014
474 4 16807864406126535484
4990 188 17489590030877113405
7364860 26 18055632811338652127
77492 1 17604142735500147206
81228 2 18055634177491744931
8272917 22 16370720383965230105
88987 49 18338519749962727662

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.42
1.66
1.65
2.14
0.44
-0.01
-2.72
-0.12
1.75
0.03
-2.02
-0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.64

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$