21582035
  -OEChem-10171907443D

 22 23  0     0  0  0  0  0  0999 V2000
    0.7087    2.6171    0.1265 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -3.0581    0.1865 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -0.0110   -2.7057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.8913    0.0375 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.2450    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.0187    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    0.8068    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.5644    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.1470   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.1445    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.5390    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.8320    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.7804    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    0.4010   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.3986    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.5269    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    0.0480    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -2.8529    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.0126    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.5044   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    0.4966    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    0.7248    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21582035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
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 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
7 0.11
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
014950D300000001

> <PUBCHEM_MMFF94_ENERGY>
49.844

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410576188870659248
10980938 120 18410857659431174208
11725454 13 16808655933816891557
12236239 1 17775564213120737033
12403814 3 17313942055896665884
12423570 1 11565894689826383022
12491281 212 17060348434818471072
13140716 1 18409726309786034698
13538477 17 17346301718268229751
13581323 91 14996281409565566360
14817 1 9359503911704596791
15219456 202 17967533454172402705
15309172 13 18408044017517625770
15342168 16 18335708298657028196
15775835 57 17988927777185156329
16945 1 18339646612000383618
17844478 74 17676773080364221069
1813 80 17699016085258299582
18175812 5 17749115465209760471
18186145 218 18341617005625140380
18219364 16 18188764067215489620
19049666 15 17387964279407426829
19422 9 17846777377881045695
20344682 1 17676488337160140799
204376 136 18336549421089125120
20645476 183 17917144000645344757
21486144 27 18334015012358830198
21639500 275 18339350946330401096
22079108 93 18200319951782288827
22112679 90 17488726926680653724
22802520 49 17461707398990415101
2334 1 18194401315414030202
23402539 116 18201151144424927772
23419403 2 17388518429326747846
23526113 38 17392177548094290583
23557571 272 16660649501123410367
23558518 356 17613434862996100976
23559900 14 16226326998194685234
23598291 2 17988918934047668293
238 59 17828161559343208415
25 1 18411134762178715148
2748010 2 18190735345835825876
3286 77 18260829285036372843
350125 39 17760937641991689816
474 4 18057593455641095296
568465 68 18114196210789971259
63268167 104 18343577443215531440
633830 44 18130240262940246997
77492 1 17775562005486434859
81228 2 17609774558501339738
8272917 22 18197786505467526619

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
5.77
2.6
1.57
1.42
1.23
1.09
-2.54
-0.74
1.47
-0.31
-1.46
-0.17
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.134

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$