12980879
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.5127   -0.5852   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.8394    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.4770   -0.7917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7812    1.3045    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    1.1853    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.0994   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506   -0.1848    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.8906    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.5189    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.5084   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -0.9932    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.2577    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    1.2972    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.0983   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.0487   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.9300    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    2.3424    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.2533    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    1.9233    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.7208   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.7670   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -1.0378    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -2.1038    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -0.9549   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -2.5450   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -1.6741    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    0.5518    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.9348    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    1.9910    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    2.8699   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    1.4657   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    2.6006   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12980879

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
58
19
508
203
392
73
246
142
48
269
456
282
744
55
139
599
109
512
854
78
102
546
208
69
782
21
476
819
168
49
788
86
179
97
672
580
858
261
518
42
698
710
63
517
350
50
493
216
25
664
490
817
397
576
37
163
347
803
438
337
370
34
38
283
319
167
743
621
706
155
8
302
23
194
72
874
384
423
564
164
332
7
353
807
195
815
448
863
206
373
311
222
280
386
298
486
289
361
516
229
537
615
51
734
685
733
535
418
47
4
232
5
836
91
435
334
54
40
210
495
338
610
525
143
641
719
39
145
176
1
628
442
346
6
570
304
2
27
378
313
243
774
379
43
499
879
587
3
202
101
801
272
548
669
394
33
591
328
16
440
769
382
786
561
290
818
632
148
326
754
395
627
731
678
162
870
473
14
324
200
454
15
843
160
122
251
667
399
146
515
780
658
502
219
287
192
463
792
362
867
10
356
430
104
253
414
813
541
853
398
794
637
150

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 -0.29
12 -0.29
13 0.14
2 -0.57
22 0.15
23 0.15
26 0.15
27 0.15
3 0.28
5 0.06
6 0.14
7 0.66
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 1 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00C6128F000001FC

>  <PUBCHEM_MMFF94_ENERGY>
18.9377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342737446344031497
10646746 165 18412826876045176160
10799339 124 18334577936236609666
10922523 26 18341901783257816951
11132069 177 18411984680614644309
12162725 195 18342741866028578013
124424 183 18344144791320724938
12670546 56 18410563011541879466
13296909 8 18334572456280365789
13675066 3 18334017198149141274
14004511 7 18412830183201733611
14144814 61 18261109690260323795
14251731 8 18336827486130899446
15442244 35 18408886239451450500
15775835 57 18336270046494022441
17802600 8 18412260649290209777
17834069 15 18408321060093335644
18186145 218 18130797723920065807
20281475 54 17967812777929953038
20645477 56 18272378568196648839
20645477 70 17274835618768812718
21501502 16 18340491191370061692
21524375 3 18410297978290918875
2306618 200 18343589521238555145
23402539 116 18271519905750955751
23557571 272 17845665866483818815
23559900 14 18130791097429359662
305870 269 18115024091817640019
351380 180 18343861130385086609
4028521 119 18409158914388195181
42 15 18334859428377443098
528716 315 10519983777242110389
57812782 119 18272936037476232471
58051976 100 18131072666378659439
6430166 295 18337108977680837305
69090 78 18201718470543738023
74978 22 17531817994195773226

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.17
1.84
0.92
2.68
0.45
-0.08
0.16
1.12
-1.3
-0.05
-0.05
0.11
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.626

>  <PUBCHEM_SHAPE_VOLUME>
165.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
