6437720
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
   -0.2742    3.0112   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.7770   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5970    1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8558    0.5521    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    3.0314    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.9152    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.4266    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    3.2544   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.8698   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -3.2030   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -3.9200    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -4.0998   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    2.5445   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.6956   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.6734   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.2339   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.3449    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.9817   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.2035    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -1.8403   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.9511    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.3938    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    0.7770   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.6460   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.7211    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    3.2875    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -1.1527    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.0597    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    1.4523    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.4895    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    2.2346    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    4.3041   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    2.6421   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -1.4179   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.3915    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -4.7042    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -3.2725    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -4.8536   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -3.5350   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -4.6099   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.9411    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.4847   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.2016    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.9071   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -1.2938    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -2.4226   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -2.6205    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 22  1  1  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437720

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
308
153
140
17
170
24
347
251
322
82
283
161
114
428
72
576
419
262
23
304
55
49
265
78
3
29
84
360
424
119
426
350
361
242
626
79
456
250
130
218
387
35
405
446
295
62
163
59
459
186
2
162
595
617
28
137
381
33
168
232
157
338
211
320
8
98
36
118
249
412
633
358
508
7
18
67
89
392
255
317
223
512
307
273
133
362
12
60
642
56
528
352
194
383
148
6
270
391
414
580
40
413
297
45
625
241
22
584
272
372
462
422
127
43
164
632
107
238
404
31
442
69
77
39
439
206
532
537
20
111
385
495
177
32
473
159
542
205
235
606
200
577
514
41
550
312
371
135
125
382
478
450
222
400
65
189
83
410
226
134
356
553
38
13
120
96
493
455
132
416
74
109
183
641
149
100
540
66
296
389
323
281
463
215
115
97
88
129
51
301
335
269
567
503
14
589
431
110
597
313
122
103
144

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.71
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
34 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe
6 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623B5800000134

>  <PUBCHEM_MMFF94_ENERGY>
46.7815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 18337676420080925202
11069576 57 17905601451714344263
11370993 144 17273696447333630648
11552529 35 18272367542873162504
12553582 1 18040722424553975328
12633257 1 18059020475214560448
12990986 174 18411134736414212234
14100547 121 18195804072611439963
14508693 111 18115014316619956442
15537594 2 18042146309239092592
16728300 4 17534343336719585995
19026451 147 17978495765532829555
19032999 76 18190434174096833266
20621476 51 18411695474179985630
20775530 9 18265617778376561935
21315759 227 17682109220795266531
21315764 21 14852982029163851010
21860390 5 10988385046131951357
23728640 28 18265617576698072745
345986 75 17627530555231337243
602551 16 18268426833417733218
88748 71 18191026909817523099
9795274 37 17902515122855004635

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
10.58
5.65
1.73
9.42
1.96
-0.25
10.07
-2.4
-7.81
1.69
-0.22
-0.09
-2.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
836.262

>  <PUBCHEM_SHAPE_VOLUME>
248.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
