181211
  -OEChem-10171906223D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.2436   -2.9663    0.2412 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    2.4516   -0.0066 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    0.7501    2.0652 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.1239   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.0380   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.3716    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.0156   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.2755    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.0451   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.9082    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.4790    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.4299    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.1094   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.3391    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.3468   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    1.9910   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.3399    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.2303   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -2.4419    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.0444   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -0.4400    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    0.4644   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  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
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181211

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
6 4 6 7 10 11 14 rings
6 5 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>
0002C3DB00000002

> <PUBCHEM_MMFF94_ENERGY>
42.4873

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18131351924972767040
11582403 64 17342335719533866568
11725454 13 17558799897977839472
12119455 92 17060327548840942440
12236239 1 17458346372353963860
12403259 415 18131357409661626816
12500047 106 18412547617530202630
12788726 201 17535202351126757787
13538477 17 17751082620186940178
13571099 52 18131062719033441188
13581323 91 18334575793047967730
14178342 30 18334574629370287027
15219456 202 17704076217645617504
15375358 24 17917704703967217376
15669948 3 18117004483794179814
15775835 57 18114188509971845761
15852999 172 18272941509249120502
16752209 62 18335143132758821335
16945 1 18337397161438922207
17357990 137 17749403554298814396
1741750 31 18339365150267316521
18186145 218 17988374684265815473
18219364 16 16198736055280942906
19049666 15 17988376866193630270
19422 9 17313387858907200226
20279233 1 17917714612482753142
20510252 161 18341623654361277809
20645476 183 17314241131428205399
20645477 56 18131072657946557881
20645477 70 16559038155665202932
20715346 28 17846786247035783188
212916 134 18339068315917771953
21639500 275 15769771386034366200
22112679 90 17676763270896241884
23382010 3 14476658837149828165
23402539 116 18198325433616413031
23526113 38 17415858894031407142
23557571 272 18272379701598724605
23559900 14 18343028753265429798
23598291 2 17386010610807236198
2748010 2 18192166914465388351
276578 36 18263090920151008299
305870 269 18335703776272554731
43471831 8 18334012778981838835
45790113 50 15140965019414814292
495365 180 17774151293323751862
6049 1 17845392057570063648
633830 44 18059290968107373621
69090 78 17632297912704886679
7364860 26 18052258384499137839
7615 1 17604147141862319164
77492 1 17458347480518816846
81228 2 18053107512529345675
84936 182 17838898136086499201
88987 49 18337957895378824174
90316 7 17749379347837358077

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
7.31
2.3
1.46
0.49
1.29
0.1
-4.45
-1.9
-2.39
-0.41
2.18
-0.27
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.304

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$