106871
 OpenBabel05082101313D

 46 46  0  0  1  0  0  0  0  0999 V2000
    2.4106   -1.8806    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -1.9227   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    0.3049    1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -0.8471   -0.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2626   -1.4463    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.2616    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.4641    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -1.8916   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.7566    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.3386    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    0.9734   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    2.2213   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388   -0.0679   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.8765    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.1068   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    2.2299    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.6941   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.8172    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    2.0493   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -1.3106   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -3.2763    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.0339   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -2.3223    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.8088   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.5574    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.0216    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -0.9713    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -0.1537    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -2.2874   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.7332   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -1.4692   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.5465    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.8529   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    2.9539   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    2.6914   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353    1.9864   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134    0.2606    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9479   -0.2068   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -1.0557   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    2.8367    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.1115   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    3.8722    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    2.5065   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -3.8593    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -3.5420    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -3.4954   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106871

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
752
95
684
602
667
186
194
431
780
459
109
362
460
156
55
479
273
534
492
33
183
182
255
546
249
617
111
9
536
686
300
449
155
16
195
240
217
741
31
64
116
222
433
450
48
740
26
685
312
208
711
18
763
610
20
730
733
86
38
321
775
532
30
177
184
574
89
298
219
266
216
345
6
125
165
256
337
105
478
550
162
590
525
654
137
755
563
360
90
764
107
257
211
91
3
160
73
535
250
645
226
135
21
326
174
515
380
314
286
28
756
735
229
22
643
770
526
789
13
604
171
79
17
520
127
51
87
7
143
57
277
72
417
77
537
728
386
2
452
785
477
265
700
248
402
583
27
530
124
11
152
410
506
8
444
115
470
636
441
58
524
74
41
172
76
687
209
457
49
759
607
580
10
169
4
486
584
65
142
462
5
303
175

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.33
11 -0.28
12 0.14
13 0.14
14 0.18
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.28
3 -0.63
32 0.15
33 0.06
40 0.15
41 0.15
42 0.15
43 0.15
6 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 11 12 13 hydrophobe
5 4 5 6 7 9 hydrophobe
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001A1770000005F

>  <PUBCHEM_MMFF94_ENERGY>
50.7306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17987810596943231262
11595378 159 15647327494869675981
11796584 16 12031789137494307077
12730499 353 18335427888736891307
12769317 202 18270962452939000376
12788726 201 17489033664887362121
13583140 156 18339368564829659459
14251764 38 18196089950505142117
14528608 73 18412824698908246311
14573314 32 18260831475812520295
15183329 4 18060702763208496321
16752209 62 16916795041418607387
17349148 13 15913330182825134007
17844677 252 18408608029082440545
18222031 100 14692571022486976417
20157964 124 18410853253232344485
20645477 70 18201725032852917543
22289505 5 18411138030696605524
22393880 68 18130506460786948670
23559900 14 18272652311847514338
25122255 55 11527951188097946125
2838139 119 18044078074619547333
495365 180 18343011211907044410
543358 83 18341056215866423218
59682541 52 18131059404083827021
59755656 215 18412549812638363972
633830 44 18334286557582480307
8272917 22 18412831282871668774
90127 26 18187370909211522753
960060 61 17775566442124568941

>  <PUBCHEM_SHAPE_MULTIPOLES>
415.45
14.02
3.04
1.13
19.04
0.56
-0.08
-7.79
-3.62
-2.95
-0.24
0.1
0.06
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
836.498

>  <PUBCHEM_SHAPE_VOLUME>
244.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
