32681
 OpenBabel05082101303D

 88 93  0  0  1  0  0  0  0  0999 V2000
   -1.5051   -0.9633    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.8881   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.0070   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.2566   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    2.7533    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -2.8922    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6256   -2.5298   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1755    0.2970    1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0405   -1.8678   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    2.0818   -0.0012 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.9044   -1.1012    0.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    0.3901    0.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4971    1.9265    0.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0439   -0.0954    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.3959   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0617    0.6124   -0.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6328    2.5490   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    2.3887   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.0471   -0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9713    1.3803    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4685    0.1805    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8221   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    1.0204    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    2.4891   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.2969   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066    0.2229    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -1.1036    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.0361   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    0.4934    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    2.0447    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -2.1725    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576   -0.5668    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -1.8783    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    1.2471   -3.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.1946    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.1694    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8371   -4.2125    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.3742    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527    0.7108    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -0.7153   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -1.4681   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9955   -0.0420    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236   -1.1314    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470   -2.8060   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0080    1.2206    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2990   -2.9795    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.1452    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    2.3323    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.0742    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.1823    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.4550   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.3669   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    3.6273   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.5209   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.3442    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    2.6362   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.1546   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    1.2125    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    3.9035   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525    2.5892   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    2.8801   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937    2.9794    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.9271    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -1.6935   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.5133   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -2.7870   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4555    1.5107    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -3.1694    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154   -0.3563    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    1.0160   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.6524   -4.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.3054   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    0.6395   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    1.7716    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314   -4.3260    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -4.5149    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732   -4.8910    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9200    1.5587    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -0.9722   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9978   -1.9827   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -3.0867   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -3.6762   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4949    2.1791    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2977    0.8173   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9120    1.3835    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2191   -3.4642    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4384   -2.6472    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815   -3.7054    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 41  1  0  0  0  0
  7 44  1  0  0  0  0
  8 42  1  0  0  0  0
  8 45  1  0  0  0  0
  9 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 63  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  1  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  1  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 51  1  1  0  0  0
 16 21  1  0  0  0  0
 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  6  0  0  0
 20 58  1  1  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  2  0  0  0  0
 29 67  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  3  0  0  0
 35 73  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 78  1  0  0  0  0
 40 41  2  0  0  0  0
 40 79  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32681

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
39
28
23
18
34
32
36
16
31
29
2
24
38
8
30
26
20
4
35
37
19
25
21
11
7
14
6
10
12
3
15
33
22
9
5
17
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.56
10 -0.81
11 0.03
15 0.06
16 0.45
17 0.27
19 0.28
2 -0.43
20 0.28
21 -0.33
22 0.27
23 -0.18
24 0.18
25 0.66
27 -0.15
28 0.28
29 -0.15
3 -0.43
30 0.71
31 -0.15
32 -0.15
33 0.08
34 0.28
35 -0.14
36 -0.18
37 0.28
38 0.03
39 -0.15
4 -0.57
40 -0.15
41 0.08
42 0.08
43 0.08
44 0.28
45 0.28
46 0.28
5 -0.57
6 -0.36
63 0.27
67 0.15
68 0.15
69 0.15
7 -0.36
73 0.15
74 0.15
78 0.15
79 0.15
8 -0.36
9 -0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 11 cation
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 11 21 23 26 27 rings
6 10 12 13 14 16 17 rings
6 10 16 21 22 23 24 rings
6 12 13 15 18 19 20 rings
6 26 27 29 31 32 33 rings
6 38 39 40 41 42 43 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
46

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00007FA900000027

>  <PUBCHEM_MMFF94_ENERGY>
184.1107

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.437

>  <PUBCHEM_SHAPE_FINGERPRINT>
10029044 110 11167931468881127194
10100884 174 18412543245327861851
10580692 12 18410293610630815560
11135926 11 18342735222801056471
11456790 92 17346595266667308336
12089408 11 18412548743323499473
13811026 1 18412269467122092051
14040221 8 12179839494095715935
14279260 333 18410853283688343599
14400156 96 18115592702802579068
14747282 305 18334849473023306230
15064986 96 17703229513027485694
15198563 99 15357973413903212638
15247644 1 16877943820064251362
15840311 113 18041282161877653708
18608769 82 17917713526542147625
20105231 36 18113614586292918634
2026 5 18188487969949310114
21895431 317 18187359879757255794
23569917 315 18408608049940637954
23576562 1 12758018843397781745
249057 3 15430322468585217313
3178227 256 16773795900826959304
4017518 198 15430039855199529417
44389302 135 18201439138318364906
4874694 18 17489591152596787981
6081469 158 17240482507530042460
9663363 56 15140961777827816220
9962374 69 18335136506162327976

>  <PUBCHEM_SHAPE_MULTIPOLES>
883.87
41.28
3.5
1.71
30.08
1.77
-1.61
31.42
19.06
-3.4
0.24
0.44
0.04
-4.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1914.608

>  <PUBCHEM_SHAPE_VOLUME>
481.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
