37015
  -OEChem-05052401183D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.9639    2.6233   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    0.8726    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.3332    0.6189 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.2249    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.5670    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    1.6791    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.3591    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.6735    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -2.7211    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -3.4388    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.3619    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    1.0083    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -2.8560   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8344    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.4435   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    1.9470    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.6328   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    1.4617    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    0.6253   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    3.1720   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    4.4459   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -2.8205   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -3.2218    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -4.5003   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -3.3857    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -1.0886    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -2.8809   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -1.8074   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -2.8720    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.4139    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.1499    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.0128    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -4.6805   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -3.2014   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -3.6026   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -0.3401   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    1.1307   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.2273   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    3.3904    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    2.4465   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    4.8932   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    5.1732   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    4.2450   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37015

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
16
23
14
41
28
26
5
49
33
43
58
52
25
15
42
48
57
40
11
62
20
45
51
44
24
61
27
8
31
37
2
38
4
13
35
12
19
55
32
56
46
39
30
34
10
7
6
60
22
54
9
3
17
29
59
53
18
21
47
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.11
12 0.09
14 0.14
15 0.26
16 0.16
18 0.63
2 -0.57
20 0.28
26 0.4
29 0.15
3 -0.87
32 0.15
4 0.31
5 -0.71
6 -0.57
7 0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 5 acceptor
3 4 6 11 cation
5 4 5 8 11 14 rings
6 6 7 8 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000909700000001

> <PUBCHEM_MMFF94_ENERGY>
42.4862

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17121121474960058663
116883 192 18341046431983878103
12553582 1 18193846065788760514
12730499 353 17903924349281386825
12788726 201 18335410313857784379
13540713 5 18187358801888898634
138480 1 16465860837559691083
14178342 30 18338217346111381490
14508225 48 18196090177673776085
14790565 3 18123194506562579561
15081414 286 17690002658052487419
15210252 30 17754163503761133965
16087824 20 18410294731928353531
16945 1 18409729573560070912
16988056 13 17689128521081746087
17138139 8 17626339560868605221
17357779 13 18127966610291093158
17539 30 18340761637123671607
20645477 70 17255113451305731313
21307412 95 17626685808231860846
21641784 216 18189347933606668348
221357 26 18122607617247395391
22620623 9 18271825530917022822
23558518 356 18333730200119223378
23929065 36 18196628857120423016
25147074 1 18114174225607055786
266924 87 18049161360838818580
2748010 2 18049178677988025024
3060560 45 17689432689653129495
38695281 34 17906727004182593645
394222 165 17680712514789552400
58779409 8 18339366249198429428
6025842 7 17474095511419450861
633830 44 17555468227358889304
68521 5 18339643463573240182
7164475 11 18410569621734119614
81228 2 18338232799024092787
8272917 22 17474667248585770141

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
8.19
5.36
0.99
5.85
2.11
-0.26
-1.39
-3.54
-10.33
-1.48
-0.02
-0.01
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.844

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$