17129
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.0899   -0.5562    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.3553   -0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    0.4803    0.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5986    0.5882   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.5574   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.2592    0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6328    0.1570    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.6869   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.2946   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -0.7107   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.6296   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    0.1508    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.4671    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    0.8973   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.3770   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193   -1.5707   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.3740   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.3604    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.8711    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.2740    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.8363    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    1.6590    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.8748   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.0369    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.5183   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.5626   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -2.3016   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.1312   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.5479   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -0.7155   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.9223   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -0.1314    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17129

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
546
274
1306
836
1179
655
607
882
1414
135
46
24
1020
504
52
1131
1035
404
1278
805
884
550
223
21
1407
111
405
370
980
588
1446
169
456
71
637
628
417
331
150
234
469
106
1449
1280
1427
321
163
1237
845
912
2
810
1448
1431
1319
515
434
425
38
114
12
610
172
402
665
1425
1284
591
993
448
1461
682
1361
1005
1147
580
13
941
25
1250
171
539
894
590
635
374
768
676
600
1018
322
1157
667
1081
1028
113
15
658
828
1044
627
1281
325
210
729
928
1310
437
584
43
1149
1092
1006
10
779
435
1158
1186
238
1293
1287
571
203
949
180
175
1200
95
699
4
174
1229
1298
260
265
1070
848
540
231
472
793
249
53
377
890
450
689
659
971
1273
89
64
763
354
23
142
79
1408
31
1282
151
908
17
752
101
378
514
537
148
236
107
471
216
718
112
820
1314
33
685
1232
1153
256
357
418
99
317
1234
22
160
20
732
45
1115
61
88
305
803
419
636
1
326
295
341
90
510
310
462
340
134
70
399
791
108
507
1206
483
564
784
91
1079
1111
62
1435
8
1370
1286
162
498
7
409
327
192
525
18
32
433
1075
105
30
77
393
954

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000042E900000112

>  <PUBCHEM_MMFF94_ENERGY>
15.6618

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16153428350332509573
11132069 177 18411130368136969136
124424 183 17203614778511529394
12500047 106 18202562878093586247
12932764 1 17603573153916663508
14123238 8 13045946819507901581
14325111 11 18341613754366610766
14993402 34 18409162221454867309
17834074 16 18201728327404284606
17834076 25 15647057066316540052
18175812 5 17917710235800328316
18186145 218 17385719239998846734
190213 19 13398632757523278964
19026448 4 17346594222578615995
200 152 15267341808164675063
20279233 1 17346882264555105998
20528008 55 18060698394735859831
20645477 70 16415482644904159292
21119208 17 18335424560284767302
22485316 2 18131350830188363366
23402539 116 18409725162232921686
42 15 11095889250298162948

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.65
1.15
0.98
1.02
0.29
0.32
0.14
-0.61
0.34
-0.13
-0.79
-0.15
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.995

>  <PUBCHEM_SHAPE_VOLUME>
149

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
