109453
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
   -1.1637    2.4028   -0.9899 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.0905    1.2614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.0114    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    0.4766   -0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0669    0.3304    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.2471   -0.2895 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0667   -0.0632    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.2325   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    0.3050    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -1.4170    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.4084   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -0.7044   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -0.0962   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938   -0.9420   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -1.0732    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.4598    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -0.0017   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.4023   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.1710   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.7389   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.1442    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    0.4193    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.7563    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.7201   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    1.3908    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    0.0514    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992   -2.4901    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -1.0850    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.1516   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -1.4916   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032   -0.9617   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    0.3827   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7505   -1.0051   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    0.9413   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -0.5935   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -1.9898   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  6  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109453

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
758
181
453
103
855
498
167
15
735
175
4
38
640
286
183
480
928
263
201
50
517
123
778
396
489
630
427
360
732
421
635
722
745
184
574
874
268
71
863
318
215
650
107
845
239
23
78
752
294
431
684
2
216
893
209
909
362
212
5
905
692
10
86
124
513
583
26
13
673
600
699
460
497
222
168
519
41
831
538
764
589
560
31
128
533
805
386
180
399
717
415
55
77
412
884
7
572
643
185
69
664
14
152
75
290
568
511
150
109
748
571
529
815
170
394
6
615
193
369
806
779
840
477
19
361
870
442
651
791
377
404
310
24
422
90
42
418
894
935
48
641
622
46
875
235
154
380
813
12
114
656
492
51
366
34
139
9
808
113
135
537
496
189
926
430
198
739
409
550
246
781
426
20
637
61
737
22
72
851
358
67
195
584
842
687
76
736
829
665
873
388
208
49
860
266
44
145
463
151
249
892
733
60
546
942
557
885
186
900
45
682
202
854
390
28
129
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.23
11 0.14
13 -0.29
14 -0.3
2 -0.29
34 0.15
35 0.15
36 0.15
4 0.23
6 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 12 hydrophobe
1 14 hydrophobe
3 3 5 7 hydrophobe
3 9 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001AB8D000000B5

>  <PUBCHEM_MMFF94_ENERGY>
15.8951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894348882449518688
10680689 15 18260551095551602608
11128504 68 17894917356126202900
11401426 45 7997972370743867658
117890 112 8286201647964388630
12596602 18 14404897024720243110
12714333 28 14490188319371876742
13288520 33 18411702088703564343
14123256 10 17095524002493501286
1420 363 18413671331177411122
14251718 22 18407761443741339782
14251764 18 14117509970044774968
14251764 30 18130786771938272214
14350574 20 18202565086233972112
14455015 7 17703793617698880614
15501527 16 11025796496329078839
15501527 24 17385446531514552460
17834072 33 18335704978989777404
17834076 25 14851602184983461647
17844677 252 17775008998672798984
18222031 100 18337099163896830733
187816 3 17240761796151816465
19433438 28 17418371389748919520
200 152 17168140144016732657
20300324 65 18113338579268238844
20767249 213 11314026876833923110
20871999 31 17822282475323198325
21267235 1 18334298704045210659
212916 134 10015586077690150956
21426921 1 18261952938317176061
21618674 25 8142091970089129856
2297311 6 18409731754976124325
23035841 295 18260829301926384211
23402539 116 18113620066839467300
23402655 69 14923940154665755786
23503953 91 12103837973935389906
23557571 272 18410576154131327404
23559900 14 18270111461061628753
300161 21 11025793215074285192
351380 180 10737286857493968310
68521 5 18113607972560156757

>  <PUBCHEM_SHAPE_MULTIPOLES>
295.93
14.5
1.62
1.15
14.66
0.93
0.25
-7.07
-3.32
-1.73
-0.41
-0.01
0.22
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.79

>  <PUBCHEM_SHAPE_VOLUME>
194.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
