78838
  -OEChem-05241306003D

 24 25  0     0  0  0  0  0  0999 V2000
    1.2309   -1.4201    2.1279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.0255   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.2570   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.2471   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.8977   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.4480    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.5200   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.0215    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.8921   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.1694    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    1.1373   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.6453    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.2683   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.9621    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    1.0003    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.6602   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.5592    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.8805   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.0432    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.7544   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.6330    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.7702   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    1.4428    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    1.4859    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.09
5 0.4
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 10 11 14 rings
6 4 8 9 12 13 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>
000133F600000001

> <PUBCHEM_MMFF94_ENERGY>
49.0648

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16732979838664688636
10498660 4 18060420179745367833
11031198 65 15338836499435942624
11132069 177 18342459231611443405
11471102 22 16298378063723703732
11578080 2 10807099119791967314
12236239 1 18261388974967159268
13538477 17 18264198274246966774
13764800 53 18201730548012613635
13965767 371 18050012086306820856
14787075 74 17394743112358997611
15207287 21 14273723075538605819
15775835 57 18408605868086266624
16945 1 18270407224967089638
17357990 137 18408328787098340340
1813 80 17824818937380689778
18186145 218 17894070701559489342
201361 129 18186801340296708360
20233049 118 18202559566811042240
204376 136 17023475264704537484
20645477 70 16660906829826021011
20671657 53 12679190388110515120
21524375 3 18334863843804101636
21730867 7 16660366973853351128
22802520 49 16701195087651448048
23048698 100 17967810552677639477
23402539 116 17846771927762725972
23493267 7 18410866464124855931
23526113 38 16415487085847894470
23557571 272 17345753134727244839
23559900 14 17988648445412645646
25 1 15410898474292851422
276578 36 18259988171499672002
298252 57 18342185509113927630
3060560 45 14045734907213638388
3323516 105 14907892816791658341
4340502 62 17458635506227950763
474 4 17824826891327897196
633830 44 18041010539396949996
7364860 26 17701264620253060215
77492 1 18261104209924187142
81228 2 16769548646074991039
8272917 22 17530961333093608627

> <PUBCHEM_SHAPE_MULTIPOLES>
304.69
6.49
1.61
1.42
2.12
0.38
-0.01
-2.15
1.14
-0.61
0.27
-0.15
0.35
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.482

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$