70817
  -OEChem-09222609493D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3218   -1.4805    1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -2.2086    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.0200    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.1347   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    1.0794    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.1397   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    1.0523    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.2015   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.1325   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -1.3442    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.7766   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.1429    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -0.6744   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    1.2450    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.3364   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.0632   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.6815   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    0.9716    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.0866    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.3320   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.8405   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.1178    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8665    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    1.1290   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    2.1979   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -1.5767   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    1.8710    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.3830   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    2.0305    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -2.3581    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.4153   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70817

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
6
4
5
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.5
31 0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 8 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000114A100000001

> <PUBCHEM_MMFF94_ENERGY>
38.8216

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17167852076128124588
10608611 8 17561362898289917657
11031198 65 18334584529074608465
12138202 97 18123476239647920806
12326174 3 16805599222751085072
12423570 1 13492744373124104690
12491281 212 17845953860825291497
12932764 1 18342177722391019389
13581323 91 12685092592345725685
13705890 14 16630532842778529420
15219456 202 17132116874441512525
15309172 13 17240201066374772560
15775835 57 18411985732596847197
15852999 172 17894627093019053378
16945 1 18342454901936015497
1813 80 17756423764634563818
18186145 218 18408891749825932892
19786989 88 16878234116407537693
201361 129 18338520741936655601
20559304 39 18200305503454451275
20671657 53 15840732719940924852
21524375 3 18187925131432637072
22802520 49 17489598882440726517
23402539 116 18342451591038859692
23419403 2 16252310626611535299
23559900 14 17203055063201193550
25 1 18335430062196090476
2748010 2 17693363856323924337
276578 36 18260554411055092217
3248919 1 17603587409282507345
4340502 62 17894353285413209723
474 4 18335988686980808028
528886 8 17895209800001020516
633830 44 18410581703303043732
7364860 26 18200872855638756598
8030462 33 18412260619304430165
81228 2 17101730942968892250

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.49
1.63
1.35
2.23
0.27
0.15
-1.51
-1.38
-0.24
0.43
-0.69
0.33
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.076

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$