50544
  -OEChem-10171906143D

 21 23  0     0  0  0  0  0  0999 V2000
    2.0932    2.5822   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.6793    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    2.7962   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -0.0807   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.1416    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.8864   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.3531    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.0961   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -1.2886   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    1.5023    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.0812    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -1.9540   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    1.3450    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    0.0747    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.2416   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -1.1519   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.4974    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -3.0357   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.6404   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50544

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 -0.15
12 0.18
13 0.18
14 -0.15
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
5 6 7 8 9 10 rings
6 7 9 11 13 15 16 rings
6 8 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000C57000000001

> <PUBCHEM_MMFF94_ENERGY>
39.0443

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329711432426213730
10608611 8 18410853243972763184
10616163 171 18340207495985046735
10967382 1 18410573963708302150
11132069 177 18410289237420217091
11471102 20 18410571782049616654
12251169 10 18409449184772067041
12390115 104 18128553586740149649
12403259 226 18198057191006634336
13140716 1 18048883188464462243
14178342 30 18337375102782029610
14223421 5 18338799025773640803
14790565 3 17908430147462813281
15196674 1 18338798909894088708
15442244 35 18266176136962425482
15536298 74 18342176640037986414
16945 1 18410855447306745319
17492 89 18410573998169280698
17802600 8 18410007736753116125
18186145 218 18201728301449500320
200 152 18059851796615638199
20510252 161 18271527490415014257
20645477 70 17131561535629076350
21267235 1 18410864222009586914
21501502 16 18409445864920804186
221490 88 18337679710389636914
23227448 37 18411980269461542717
2334 1 18267022941077436623
23402539 116 18338791333498023278
23402655 69 18342452599933966757
23463225 33 18408603634850634414
23557571 272 18201728335825089196
23558518 356 18260551164054509265
23559900 14 18341045298286280008
238 59 16961219537603066645
2748010 2 18411136952300598502
335352 9 18050568443495173758
34934 24 18409442600898789427
350125 39 18410578426174515705
3545911 37 18411138051854424212
4214541 1 18410573946507372928
474 4 17676494985917259980
5104073 3 18337391530652174648
58051976 378 18412825815051013278
69090 78 18412542089997021743
7364860 26 18413670231834484400
7832392 63 18339078186021474244
8809292 202 18334298690585607835
9709674 26 18341335513347787095
9981440 41 17686056506657931448

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
8.46
2.9
0.62
1.34
0.41
0
1.57
0
-1.21
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.329

> <PUBCHEM_SHAPE_VOLUME>
215

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$