40585
 OpenBabel05082101303D

 47 49  0  0  1  0  0  0  0  0999 V2000
    6.4295   -2.3001    1.4446 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -3.8184   -1.0590 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.4363   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.8859   -2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.0764   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    3.7103   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.7060    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.2716   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9215    1.2664   -0.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9664   -0.2956    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.6356    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -1.0573   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.8456   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -2.1995   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.1812   -0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6106    0.5733   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    2.5976   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    0.0262   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.5514    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.5427   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0175    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.5646    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.7717   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.5366   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151   -1.7837   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760    0.8435    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061   -1.4768    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6366   -0.1632    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    0.6635    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    2.2908   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.1996    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.8538    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.0709    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0770    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.2140    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    2.3469    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -1.1346   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    1.1264   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    0.0378   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    1.0094    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -0.0297    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.0200    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.3423   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -2.8067   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.8672    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541   -2.2607    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422    0.0759    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  1  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40585

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
307
210
230
196
2
428
167
477
441
400
11
16
79
406
100
181
213
165
207
348
334
40
225
510
389
494
493
133
427
41
424
15
124
373
56
496
530
232
67
240
347
143
257
408
462
289
142
485
35
370
49
251
177
153
152
337
58
451
491
358
111
453
84
82
21
113
380
72
345
48
75
366
44
163
403
362
132
3
24
139
300
422
126
449
308
26
12
283
208
407
218
39
74
467
17
430
57
83
454
478
110
145
182
63
244
5
116
102
350
172
115
78
89
53
4
117
303
7
367
280
243
86
42
76
248
147
219
201
70
224
234
47
68
6
125
137
20
486
397
498
353
404
260
237
88
23
93
508
27
10
77
105
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 0.09
11 0.09
12 -0.19
13 0.72
14 0.22
15 0.62
16 -0.14
17 0.36
18 -0.15
19 -0.15
2 -0.11
20 0.08
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.1
3 -0.43
30 0.1
37 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.17
6 -0.56
7 -0.19
8 -0.06
9 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 2 14 hydrophobe
3 7 10 11 hydrophobe
6 16 18 19 20 21 22 rings
6 23 24 25 26 27 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00009E89000000D2

>  <PUBCHEM_MMFF94_ENERGY>
96.0351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
47.147

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15051724288345584682
11796584 16 17313391183338410202
12166972 35 18273217521185835673
12236239 1 18342739633004325779
12373685 5 16486676018771380647
12516196 113 18408882957991084232
13533116 47 18273495667641941298
1361 2 18334857212169654595
14068700 675 18114743725264043828
14429115 67 18272092660734749630
14528608 73 9439410137774605389
14565420 104 11167938039837724884
15119646 104 18341618092247163359
15183329 4 17095238142481632667
15475509 8 17822295635029289653
15510800 12 18266175020962759134
21130935 74 18343584066630445995
21641784 216 15791728551431076791
21781051 124 15719687506265981107
21792934 111 15338567037920635003
21814621 53 18341893004977472411
22224240 67 12175621776498161381
23536379 177 18411139156388986989
23559900 14 17241051027771132301
23569943 247 18118119178316652995
3004659 81 17530965799833248836
3411729 13 18051690237788944768
34797466 226 16950568804719240646
3886686 26 16551175346120332662
4325135 7 12463581672921464729
4340502 62 15626223507266794742
463206 1 18334292097811113618
70251023 43 18337392635181312616
8988823 20 17917710219042627536

>  <PUBCHEM_SHAPE_MULTIPOLES>
565.52
19.66
2.98
1.65
23.59
0.6
0.25
13.56
2.26
-4.98
-0.67
-2.01
-0.22
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1183.958

>  <PUBCHEM_SHAPE_VOLUME>
326.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
