70867497
  -OEChem-05042413433D

 37 38  0     0  0  0  0  0  0999 V2000
    1.1713   -2.4534   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.5787    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    1.9351   -1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.8927    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.2575    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.0615    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.0613    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.3184    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.1952   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -1.4924    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.4115    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.0135    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.0438   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.5448    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.8399    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    1.1974   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    1.2233   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117    0.6928   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.3238   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -1.1778   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.6737    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -1.8061   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -3.1588   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -2.4715    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    2.0022    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -0.5943    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -0.6017   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    1.1696   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    1.1428    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    1.7031    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    1.8395   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    1.8166    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.1781   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789    0.0981   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683    1.5354   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0145    0.0708   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.9935   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70867497

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
9
4
15
16
7
5
11
3
10
8
13
6
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.08
12 -0.15
14 0.28
15 -0.15
17 -0.14
19 0.71
2 -0.36
24 0.15
25 0.15
3 -0.65
30 0.15
33 0.15
37 0.5
4 -0.57
5 0.14
6 0.03
7 -0.17
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 19 anion
6 1 5 6 7 8 9 rings
6 6 8 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04395A2900000001

> <PUBCHEM_MMFF94_ENERGY>
56.4591

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762336916715369226
10595046 47 18272084951895901677
10693767 8 17560527196712573854
11471102 20 18341897367952289251
117890 112 17821728359732623141
12730499 353 18410017619931884779
12838862 33 18270386283498338928
13540713 5 17701272316902558889
13968360 50 18342453721015785814
14341114 176 9439395848761302823
14528608 73 18202001032046830693
15048467 5 18186519925528979221
15196674 1 18412548721062763867
15238133 3 14996285782438295101
15375358 24 18333739025997071651
15475509 35 12535352238368286836
17834072 33 18060132133800379885
18222031 100 14764341635579325281
18335252 98 18410014365079988275
20157964 124 18409166584973010183
20554085 129 17774425179921348314
20612939 158 18341335496309991679
20645477 70 18201158741678801135
21150785 3 17131827694884316493
21521239 73 17346328072572725862
21637258 2 13830139360098496388
220451 1 17418092105975701703
23402539 116 17749384910251847051
23402655 69 18272931609802845647
23559900 14 18341898437895635290
25147074 1 17844820187132950099
29717793 49 17632016330416978655
300161 21 18413102879433979347
33382 64 12895082811839073205
335352 9 18413111646100742086
34797466 226 15267053779020463441
34934 24 18413666928698912619
4072396 5 18410562986331037290
4073 2 18260834796271016667
42630746 31 18343582915330953030
4340502 62 17095243613969521987
5104073 3 18337119977408828363
59755656 215 18340212908239536086
6025842 7 18272089357467296102
6327066 14 18266742574973169004
7364860 26 18129674006674683406

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
14.35
2.02
0.89
21.73
0.77
-0.11
-8.07
-4.35
-2.45
-0.44
0.01
-0.13
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.905

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$