46173764
  -OEChem-04232417423D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.9011    1.4513   -0.3892 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.3949   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -3.4140   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    0.4038   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.5882    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    2.4943    0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    2.0701   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.0502   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -3.0322    1.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.6694    1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -0.8647   -1.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    0.4856   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    2.3579    0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.8888    1.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0777   -2.2336    0.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -1.1548   -0.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2921   -1.0304   -0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0743   -0.2245    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.0289   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.9887    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.0442    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    1.2906    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.5270   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -1.1886    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.4001    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.8543   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -1.3121   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.5503    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.7827    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.7208    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -3.4905    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.5491   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.2018    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -1.1510   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    2.9598    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    2.5162    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    0.9769    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    3.2743    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46173764

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.27
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.36
31 0.36
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 11 12 23 cation
3 8 10 20 cation
3 8 11 19 cation
4 1 5 6 7 anion
5 2 14 15 16 17 rings
5 8 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02C08E4400000001

> <PUBCHEM_MMFF94_ENERGY>
13.7274

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.917

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18260271854886683994
12403259 415 18411707607747245091
12596602 18 15357705180047443413
12633257 1 15502380045073841825
12730499 353 18411707547966083379
12769317 202 18339913806490494301
13103583 49 14057008183228058429
13464514 151 18269281170742266995
14341114 328 15502381110283955045
15375358 24 18201157762832075486
17349148 13 13973692749398669332
200 152 16056886835635859226
20567600 254 18259979354343146567
20645477 70 17560812039164891358
21033648 29 18271521013155900208
21279426 13 18339649936426559102
21521239 73 17846208943528681479
221357 26 17917989447852162921
23402655 69 17846777420698836876
23559900 14 18342463656065834486
25 1 18339642244092516047
2838139 119 18131348575167392325
2916195 48 18411416232828829517
293599 30 18409730668460135620
495365 180 17704065214387960586
59682541 35 18260841414957804553
59755656 520 18260826007992631079
633830 44 18343294847347068589

> <PUBCHEM_SHAPE_MULTIPOLES>
412.08
12.09
2.96
1.17
4.44
1.45
-0.03
-10.2
-1.9
1.71
0.69
0.15
0.03
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.666

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$