776830
  -OEChem-05092413023D

 30 31  0     0  0  0  0  0  0999 V2000
    1.0063   -2.5736   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.4092    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.2732   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.1866   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    0.4714    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    0.4723   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.3053   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.9390    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.9394   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    0.5893   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.6794   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.2739    2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.2759   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.1098   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.1590   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.2644   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.0416    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.2466    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.2475   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.6606   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.5599    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.8873    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.7757    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.5620   -3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -0.7735   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.8897   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.2270    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -1.6809    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -3.4762    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    1.0461    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  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  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776830

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 0.08
12 0.18
13 0.18
14 0.09
15 -0.15
16 -0.15
17 0.63
18 0.15
19 0.15
2 -0.65
20 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.5
4 0.33
5 -0.33
6 -0.33
7 -0.02
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000BDA7E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2967

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341050705861823225
11471102 22 14707201149796515212
11582403 64 16482417605430314200
11640471 11 17749961071171581164
11725454 13 16986554707773108488
12138202 97 17846218916194712254
12236239 1 17676483999338032604
124424 183 17703792531182716674
13294875 104 17987503849856314642
13464514 151 17773609225596314672
13538477 17 17896315985823475011
13764800 53 18410018762282026123
13965767 371 17968369035834074372
14817 1 12310924413200330858
15775835 57 18041279954063606844
16752209 62 18192141810044218795
16945 1 18266458896018507879
17357990 137 17749401402731111364
18186145 218 17988939854632952216
19422 9 17749386031164653426
20233049 118 18335419071396275320
20510252 161 18198064874792531499
20645477 70 16558762199869167244
21524375 3 18410289186213172147
22149856 69 18119821206265558905
23402539 116 18272644688596834724
23419403 2 12532240465932651226
23526113 38 17632026298751170810
23557571 272 18057896937533832007
23559900 14 18201727267306549876
25 1 17703518717821033193
2748010 2 18337681806513031999
276578 36 18410858728672250699
298252 57 18115608044224091364
474 4 16735803535033945884
53812653 166 18273212010589320227
7364860 26 18127691534805240382
77492 1 17604422032981069378
81228 2 17767964595024745075

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
6.16
1.94
1.6
2.79
0.91
0
-3.24
0
1.34
0
-1.89
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.011

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$