3020012
 OpenBabel05082101313D

 44 45  0  0  1  0  0  0  0  0999 V2000
   -1.1762   -1.6706    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.2950    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.0765    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    0.1628    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559    1.3233   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.4546    0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8084   -0.2874   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.1600   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.4481   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    2.1910   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.1315    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.7526   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.6575   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.4510   -0.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0215    0.9019   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    1.8464   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -0.3611    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    1.0082    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.0647    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.4896   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    2.2483    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.5998    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.5018    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -0.2257   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -1.1128   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.0280   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.5331   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    1.3914   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    2.0510    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.2043   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    3.1776    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.9827    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    2.1055    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.3680    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -3.5953   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -2.6844   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -2.9807   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.2581   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.7975   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.3169   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    2.7260   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    2.2053    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    0.9844    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    1.3457    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  1  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  6  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3020012

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
11
842
425
289
5
843
796
568
57
688
282
606
589
89
674
555
29
342
752
359
12
711
71
625
300
408
155
143
187
495
244
28
769
550
35
339
352
686
734
296
76
265
294
556
3
459
650
82
120
675
503
387
810
276
20
427
311
1
783
823
108
434
603
13
160
588
174
571
345
591
513
636
242
297
699
87
406
803
273
384
72
267
192
527
77
381
26
534
403
405
252
22
404
254
522
485
261
424
234
247
305
182
253
338
205
56
349
398
7
647
335
537
415
390
24
306
288
491
250
365
6
106
75
643
117
53
251
385
142
210
295
135
195
372
477
44
84
676
122
608
360
169
743
67
507
488
150
307
219
573
62
15
317
138
635
411
48
18
65
211
132
33
59
713
649
66
41
283
795
8
9
199
91
791
511
672
397
268
185
612
827
786
314
42
141
722
110
260
2
4
107
129
217
94
37
173
103
55
149
30
465
153
105
351
97
21
576
137
521
58
158
19
194
191
163
433
466
262
93
147
114
17
50
116
80
259
298
175
10
350
279
228
334
304
215
302
269
27
257
46
181
438
32
213
773
739
128
25
281
517
336
166

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
13 0.45
14 0.12
17 0.45
18 0.06
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 anion
1 2 acceptor
3 3 10 11 hydrophobe
5 14 15 16 17 18 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
002E14EC000001A9

>  <PUBCHEM_MMFF94_ENERGY>
43.0806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18196085762494634627
10608611 8 18408600361811456317
10922523 26 18335417946008796863
10980938 120 18343293795338627982
1100329 8 16390423340140277003
11132069 177 17822013099496057837
11370993 144 18337961069565630905
11405975 8 18337671901996356371
11552529 35 17987241208585841099
11595378 159 16732977596486467428
12403259 415 18188212009562712949
12507560 40 18409170995957066853
12616999 72 18187655729904368980
13134695 92 17774145796187495608
13296908 3 18335138670060739679
13533116 47 18272930505985986999
13583140 156 17631998858131244223
13675066 3 18410012122141247347
14178342 30 18196636618042170610
14289901 80 18412259575321493495
14866123 147 16468965862417801922
15196674 1 18410294696671913765
15219456 202 18409446981459197103
15239154 128 18273215309013790873
15442244 35 18126286346318133184
15536298 74 18412262813552819886
1813 80 16588031220880500213
18186145 218 18261951843189679439
19433438 15 17346028975065650269
19862831 5 13614528462838887981
20645477 56 18260827107461671237
20645477 70 18272366430276465366
20681651 13 17632290211876153151
20832881 197 18048319942459568898
21065198 57 18337392638980569959
21065199 12 18408606963492480393
21065201 7 17676488302705430675
221490 88 18337395946226811142
22646028 28 11674877792776910277
22943178 12 18334292037586047895
23557571 272 17749106669206390181
23559900 14 18337951186814169406
268830 7 16774080691185801641
2838139 119 17415836895916708369
3545911 37 18411420609347717693
449060 50 18336266833357396556
449060 62 18343021120897625828
49207404 50 18335704978641663258
495365 180 18059841853666121114
5104073 3 18408604738562323729
5281201 14 18410015403385485582
543358 83 18271813363416883308
6049 1 18188205399228197460
633830 44 18337666417418155855
7364860 26 18272367543237321646
77779 3 18410014321132880445
7808743 9 17906731758996772744
8272917 22 18272656714489406910
9709674 26 18335987535881943815

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.89
2.3
1.08
3.89
0.52
0.22
-1.9
1.13
-2.17
-0.13
0.12
-0.18
0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
732.757

>  <PUBCHEM_SHAPE_VOLUME>
207.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
