70672477
  -OEChem-04242407413D

 34 35  0     0  0  0  0  0  0999 V2000
    0.2489   -2.1182    1.1359 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -2.9532    0.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -2.2359   -1.0274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.2386   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    0.3526    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    0.5653   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.5967   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.7335   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.5052   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.5126   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.8239   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.8114   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    1.8955   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -1.9494    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.4106   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    0.5412    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.9360    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    0.3524   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    0.4831    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    0.3886    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    0.3280    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.4107   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -0.0539   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.6883   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.7280   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    2.8723   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.3807   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.6141    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.0643    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    1.0003    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.8296    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    0.2790   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.5124    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841    0.1985   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70672477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 1.16
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.09
21 0.63
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 4 acceptor
1 5 acceptor
3 4 5 21 anion
6 6 7 8 10 12 13 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0436605D00000001

> <PUBCHEM_MMFF94_ENERGY>
56.6469

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409168796496117332
12011746 2 18261119564938640124
12107183 9 17550115758227238545
12119455 92 18186800309425533160
12236239 1 17704073988389052253
12592029 89 18333448733784636194
13009979 54 17271169713425538082
13140716 1 18192710266636096784
13533116 47 17989488486199396438
13583140 156 16516506911367299748
13631057 29 18057032722249546839
13760787 19 18131913759083601709
13836976 161 18408606984703683596
13965767 371 16982694176156063241
14787075 74 17846497058451108536
15048467 5 14908181967022964272
15309172 13 18408325510038273820
15375358 24 17676209061422800777
16945 1 18409172078172722414
1813 80 17555183449921782134
200 152 18343301461913572313
20279233 1 17676214558754177473
20344682 1 17821728338183752229
204376 136 18337113457737895972
20600515 1 15936703600834343061
20645477 70 18336820884739941495
20681677 155 17060337435676257919
21054139 6 18271232941447325303
22079108 93 18201437025425992184
22224240 67 18335700580653064113
22854114 59 18334297569514539485
23402539 116 16588019143432450325
23419403 2 15071397742121224506
23536379 177 16128661842738539772
23557571 272 16805605828827667477
23559900 14 16588314821755674338
23569943 247 17700996348871403350
3060560 45 18409731768235520828
335352 9 18410294740386608108
33824 294 18335141964379880938
350125 39 18048886483020947528
404807 14 15045591036592307982
4072396 5 18187354420731898552
42630746 31 18413108342716860382
4340502 62 18411709802702354339
465052 167 17530967994878184768
474 4 18341615949010827824
5104073 3 18189899708335046041
59755656 215 18336266756306266396
59755656 520 18272930548824741190
7495541 125 16950572124402289116
77492 1 17846779572677801605
7808743 9 15194185737712717219
81228 2 17469591271361301002
8272917 22 18341340976904383397
9999458 23 16515406300518059180

> <PUBCHEM_SHAPE_MULTIPOLES>
398.61
10.6
1.96
1.14
2.6
1.65
0.1
-3.99
1.31
-1.71
-0.04
0.74
-0.05
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.247

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$