18622
  -OEChem-12282221463D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.2556   -1.7276    1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.4563   -1.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.9619    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.6795   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.0975   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.2510   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.8170    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.7203   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.8145    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.2947   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0846   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    0.0486    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    1.5182    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.1361   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    0.7884   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.8901    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.5052    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    1.9337    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.9467   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -2.6574   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -3.5343   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -3.8554    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.8478    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    1.4685   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.4552   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -0.7498    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    2.0784    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    2.9487   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    0.7798   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.7325    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    2.0539    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    2.5886    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18622

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.36
2 -0.9
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
4 0.62
5 -0.14
6 -0.14
7 0.57
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
5 2 3 4 7 8 rings
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000048BE00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4987

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18201995491523545333
12326174 3 18118399545006384931
12423570 1 8849769891518061675
12491281 212 18271522099951476128
12788726 201 17834102422811567154
13134695 92 17831299402272832367
14181834 199 17984417443096330687
14817 1 13893250459891578374
15309172 13 18260827115772251692
15490181 8 18410863173900182862
15775835 57 18412257354670933805
15906896 17 18120090838698025274
16945 1 18266459802145564806
1741750 31 18268147746168980704
1813 80 17409094595160300847
18186145 218 18412548695271724740
18981168 100 18195559010267114447
19765921 60 18342736308599626505
20510252 161 18054229005398224785
20645476 183 18263644133482472732
21524375 3 18409725196534760861
21731228 192 18261395584700496200
2255824 54 18125728885454398095
23184049 59 18188196629321794472
23419403 2 17689207461753081394
23526113 38 14117507779310943101
23557571 272 17482266420185141544
2748010 2 18265922274214364398
298252 57 18201429324407172970
305870 269 18342739576679289892
430814 3 18411971473030903574
4340502 62 18261116253956730897
474 4 18410577253838237577
5845 1 9615075231824853152
7364860 26 17985828129457606887
81228 2 17762345012332076506
81539 233 18336260154925837957
9981440 41 17772174569560584520

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
5.28
2.82
1.49
1.23
1.96
0.16
-4.94
0.12
-1.05
-0.27
0.17
0.28
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.559

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$