149436
  -OEChem-06042102393D

 57 59  0     1  0  0  0  0  0999 V2000
    5.1373   -1.4552    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -2.8436   -1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.2590    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273   -2.0665    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -1.5994   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424    3.6500   -1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095    3.6792    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.6833   -1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0310   -1.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.9845   -1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    2.2366    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.4076    2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.4525    0.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5456    2.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.0298   -2.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4366    1.2434   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.2392   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.1400   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    1.4715   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.3872    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -2.0752   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -1.0830   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    1.6714    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.0483   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.3164   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -0.4105    0.9486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3971    1.0091    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -1.2824    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.0506   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.4154    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.3859    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759    1.6991   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -1.3928    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    3.1010   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.7229   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.9725   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.8313   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.6456   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.9835   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    3.0202   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.8584   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.2227    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.4809   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -0.7831    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0277   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -3.2094   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4073    0.9757    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982    1.6355    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.8602    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -3.3850    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1621   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.7744   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154    1.1143   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    3.5224    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    2.2403    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -2.7143    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266    4.5521   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  4 56  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  6 57  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 14 23  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 26 44  1  0  0  0  0
 27 32  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
149436

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
48
20
31
24
2
23
43
26
19
3
5
51
25
14
38
49
8
54
40
55
4
6
18
44
34
1
21
11
39
22
46
36
50
9
27
7
12
17
28
53
33
29
47
15
16
35
10
41
52
30
45
37
42
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 -0.87
11 -0.55
12 -0.66
13 -0.73
14 -0.85
15 0.3
16 0.37
17 0.37
18 0.12
19 0.2
2 -0.57
20 0.77
21 0.57
22 0.1
23 0.55
24 -0.15
25 -0.15
26 0.36
28 0.09
29 -0.15
3 -0.57
30 -0.15
31 0.54
32 0.06
33 0.66
34 0.66
4 -0.65
40 0.4
41 0.4
42 0.4
43 0.06
45 0.15
46 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
54 0.4
55 0.4
56 0.5
57 0.5
6 -0.65
7 -0.57
8 -0.47
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 4 5 33 anion
3 6 7 34 anion
6 11 12 18 19 20 23 rings
6 22 24 25 28 29 30 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
27

> <PUBCHEM_CONFORMER_ID>
000247BC0000000D

> <PUBCHEM_MMFF94_ENERGY>
105.6969

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18263636265978846245
10554248 39 16629968711460929047
10883706 89 16950836982355857185
11475781 23 18342741775998100829
11761917 142 18264769870534817341
12047536 79 18341888559807685392
13782708 43 8069740755138593141
13878862 14 17560799897371317052
14347424 109 16298662897581092308
14598715 104 18343015597538496177
14856354 85 8862952671738796779
15183329 4 17240206551438659839
15350500 55 18131626820824614528
1577012 14 17676216766404492781
20511986 3 18201718457400711343
21033648 29 18409449184772125815
21196832 93 12607104237130858013
21599406 157 14117241611872611617
21859007 373 18261388893389440733
22033318 11 16878234082022134437
2303208 19 10665229276135155487
23559900 14 18338818770551347102
23569943 247 14635131452620246361
2748736 6 18335703819565067325
34797466 226 15913063026752683638
394071 54 17274552047964008784
397638 26 17604421887179691453
44249763 50 18130507534903332327
5104073 3 17023476359504447267
9555976 147 17531821258946074499

> <PUBCHEM_SHAPE_MULTIPOLES>
623.75
25.55
3.57
2.09
21.35
2.17
-0.03
16.82
-7.07
4.98
0.11
-4.4
0.62
3.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1324.21

> <PUBCHEM_SHAPE_VOLUME>
341.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
