102859
  -OEChem-04252404383D

 35 34  0     1  0  0  0  0  0999 V2000
    5.3892   -1.6547    0.0167 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    1.9259   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    1.0457    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.0858   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.4874    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.8136    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    0.3594   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1760   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.2461    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.0383   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529    0.6053   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.4503   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5701   -0.0411    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    0.8855    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    1.0689    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.2510   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.4791   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.6456    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.7880   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -0.9928    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    1.3385    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5491   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0122   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.7990    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -0.3880    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.2426   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.1968    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.0300   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    0.7430   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840    1.6000    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.3800   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4107    0.5830   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -0.1647    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6821   -1.0256   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.7911   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  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 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102859

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
164
514
21
98
159
218
10
273
375
190
499
11
9
549
80
602
4
574
377
72
268
253
32
325
619
45
513
71
553
214
411
348
296
382
16
34
35
398
614
390
366
599
59
13
137
114
2
28
97
520
93
440
526
112
6
284
213
597
83
533
206
50
329
142
536
173
590
609
125
467
365
483
188
82
27
431
405
445
33
107
7
5
109
591
488
371
550
135
426
557
25
124
403
54
90
3
106
552
64
30
65
527
88
176
260
94
306
148
117
480
528
70
510
596
519
167
254
123
267
464
91
298
604
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
12 0.29
14 0.66
2 -0.65
3 -0.57
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000191CB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7325

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18408606985057156563
125118 31 18333734594366769317
13167372 99 18271811168588855737
13533116 47 16950555537206528378
1420 363 18113622274774553451
14251718 22 18130787872067033031
14251732 16 18338237167554464899
14251764 46 16153712007295239242
17834072 33 17917990594549791551
17834076 25 17275385391820370551
20281389 69 18272369759440414073
20645477 70 18272374118552976078
212847 35 18202563990801137848
21315763 28 18410855439444629111
220451 1 13045950105337237947
23402539 116 18411978062286312895
23557571 272 17168428142943570447
300161 21 18202558493164020575
42788 4 18410857646936519471
5374978 207 17675922105856960396
54446538 1 18272371936392675625
8209 1 18261114049583752351

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
18.8
1.36
0.77
25.67
0.25
-0.07
0.41
-1.32
-2.64
0.02
-0.5
0.11
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.251

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$