70628198
  -OEChem-04192408393D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.1602   -0.8945    0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.5236    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.1144    1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -0.5785   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.4921   -0.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2300    0.4809   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.5536   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.7017   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.7429    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.7905    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.8752    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.1019   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    1.4264   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.4657    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    0.2091    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -1.4772   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.5016   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    2.4900    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    2.0641   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -2.6799    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -2.8226    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.9351   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.7502   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.1967   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    2.2379   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -0.0333    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.1385    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.16
10 -0.15
11 -0.15
13 -0.29
14 0.66
15 -0.07
17 0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.14
7 -0.15
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0435B36600000001

> <PUBCHEM_MMFF94_ENERGY>
34.3111

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341328916145872089
11132069 177 18261395524929474829
11543360 7 16486961904415895861
12119455 92 17704348870938960934
12236239 1 17167866383175721764
12251169 10 17967530185955478508
12932764 1 18272937106849561159
13140716 1 18046355390263894387
13380535 76 18334295340574329299
13538477 17 17458915958269507114
13581323 91 18040991852036475216
13764800 53 18334867103710640185
15219456 202 18202567263281426238
15536298 74 18337954467705252118
15775835 57 18335135375926208466
16945 1 18261961837742263399
17846911 113 18408881832688248425
18186145 218 18059584550543669859
19026448 5 15791738524571905823
19786989 88 17060338530676673126
200 152 15626227901086948606
20279233 1 18201723955005848502
20510252 161 18412829070894998361
20645464 45 18272368693597278475
20645477 70 16988571156353675638
21524375 3 18336546019222267211
21639500 275 16558459889879385944
23048698 100 16153431666052459052
23402539 116 18339630217877905095
23419403 2 17040308946481284063
23463225 33 17967813790977622038
23493267 7 17459211649371657498
23557571 272 18130229379498601639
23559900 14 18340497690404446398
2748010 2 18117566128383439855
3071541 236 17967814989637722211
43471831 8 18114461171871266539
5104073 3 18190467048203681121
53812653 166 18412260614524237680
6333449 129 18412258450193023271
69090 78 18060133262860184583
7364860 26 18123747556531740586
77492 1 17095526227043870182
81228 2 18122347045253872211
90316 7 17313375695597163781

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.87
1.67
1.03
0.79
0.37
0.2
-2.29
-0.51
-0.86
-0.14
1.09
-0.18
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.727

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$