57225337
  -OEChem-10111918493D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.9603   -1.9296    1.6790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.1318   -0.6799 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    0.1609   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.2641    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    0.1093   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.3179    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.9900    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -0.6165   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    1.0416    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.5648   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.7990    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.0022   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.8021   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.4906    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.8144    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.9867   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.7495   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    1.5430    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    0.0783   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    0.4229    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.5974    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -1.2627   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    1.6781    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.1638   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    1.7183   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.7403   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.3969    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -1.5158    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.6818   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    2.4580    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    0.0663   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    0.4788    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57225337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 4 7 8 9 10 rings
6 5 11 12 15 16 19 rings
6 6 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0369307900000001

> <PUBCHEM_MMFF94_ENERGY>
68.047

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339349877849143032
10673678 19 17970644106856788156
10835480 77 18409724092860573744
10912923 1 16343984732159590496
11045977 3 18335423490927828226
11287383 113 18260266382122077856
11315181 36 18341898493212660889
11796584 16 18186518808906132514
12236239 1 16128658552682580733
12516196 113 17417807361447684752
12596602 18 14764341630984235886
12616971 3 17418370294215897204
13533116 47 17917991651449564246
13583140 156 18338799025752574371
13675066 3 18409447028988699836
13760787 5 17775565351086837756
13862211 1 17632854213589679471
14251764 18 16272206380459301254
14341114 176 18334862731207332577
14573314 32 18186518791356568951
15242439 84 18334011679100224565
15788980 27 18412261752769685933
17349148 13 16702023092757914665
17844677 252 18041001747525626508
19489759 90 18040150717315159469
200 152 17632294562461356545
20567600 75 18408603647535271487
20645477 70 18202002097394042158
20681677 155 17458341944801883737
21033648 29 18269820012970799297
21033650 10 16589156996233505532
21065201 7 17822006531884401040
21236236 1 17988927713293793465
21267235 1 18060145302344403758
21279426 13 18338233735052461413
21682296 61 17845101662437312542
22061861 79 18412262818032384302
2215653 11 18408882919120036006
2297311 6 17894917313102826317
2303208 19 18334305270190525691
23081809 10 17132114645363944393
23175994 123 18342460352745769673
23402539 116 17240758501964634965
23536379 177 17822007592773101176
23557571 272 18114182999513091797
23559900 14 18333449859039804296
23569943 247 15793399749012905112
239999 70 18408324385263374378
26918003 58 18409448102682940826
3004659 81 18261111838498456162
34797466 226 17894921758019463900
3545911 37 18040434374098222813
4015057 19 18271235144918379201
4073 2 18041001786565090506
4214541 1 18113053848558468701
465052 167 18202568363151958286
5104073 3 18059575729356032480
5283173 99 18335135341635730149
59755656 215 18041277673446730042

> <PUBCHEM_SHAPE_MULTIPOLES>
415.33
14.42
1.67
1.14
3.08
0.45
-0.12
2.02
1.38
1.23
-0.27
-0.79
0.2
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.645

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$