118174
  -OEChem-10101914433D

 27 29  0     1  0  0  0  0  0999 V2000
   -1.4629   -3.1687    0.3163 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -2.1393   -0.1967 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    3.3128    0.3242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    1.1478   -0.1958 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -2.2208   -1.5930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    1.2835    1.6741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.6544   -1.1726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -2.1154    1.1478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.8757   -2.6263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    3.0512   -0.5717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.8434   -0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5497    0.5769    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5263   -0.8046    0.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8684   -0.7629    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.2134    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.5281   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.3777   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.3909    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.3098    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.9771    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -0.8626    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.4243    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.5044    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.7540    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.0891    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.3207    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    1.7401    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.14
11 0.43
12 0.43
13 0.14
14 0.58
18 -0.14
19 0.11
2 -0.11
20 -0.15
21 0.11
22 0.11
23 0.11
27 0.15
3 -0.11
4 -0.11
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 18 19 20 21 22 23 rings
7 11 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001CD9E00000001

> <PUBCHEM_MMFF94_ENERGY>
105.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059857233870129069
10498660 4 18410008832602636457
10646746 165 18341892952741830664
10863032 1 18342454803473592672
10948715 1 18129935814642341184
11370993 70 18341325604921103327
11640471 11 17387423556094437589
12011746 2 18342182111794796878
12173636 292 18411412878812695325
12236239 1 17749394732636350755
12403259 226 18273213118711994539
12403259 415 18202005455747146691
12403260 363 18338791222224252433
12553582 1 18123764307616039683
12633257 1 18269274573450746681
13134695 92 18260828159818284124
13140716 1 17906166604964817641
13224815 77 17989209278385124035
13583140 156 17487871524004180226
13965767 371 17609488329096241065
14178342 30 18335125532119966994
14223421 5 18267868456960994936
14713325 29 13920833895845339532
14787075 74 16673316222951877218
15238133 3 15068895288047442341
16752209 62 18335699477379686651
16945 1 18334295413693982770
17349148 13 18340759356775592677
17492 89 18410009944530473403
17980427 23 18189325939037343293
1813 80 16661477404037320610
18186145 218 18412548686961020635
20510252 161 18343018904720894849
20645477 70 16630525094457086869
20691752 17 17385727950382557074
20715895 44 18189320283441263693
20905425 154 17475523149605038149
22149856 69 18270418152714409787
23402539 116 18411973672460470999
23419403 2 16821036649441318221
23557571 272 18270680990751687331
23558518 356 18409451358532012385
23559900 14 18343587330282890446
350125 39 18338521824716690337
474 4 17097216270731216188
495365 180 17703776007826552227
5104073 3 18341891896554475067
59755656 215 18198909111034454167
6992083 37 18041844999923898483
7832392 63 18333452070810681580
9709674 26 18340774822647429031
9981440 41 17755587388393939240

> <PUBCHEM_SHAPE_MULTIPOLES>
508.32
8.31
3.42
1.6
5.65
0.42
0.62
0.32
-0.63
1.56
-0.02
-1.54
0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.89

> <PUBCHEM_SHAPE_VOLUME>
309.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$