5459910
  -OEChem-04242406193D

 41 45  0     1  0  0  0  0  0999 V2000
    1.6779    0.6777    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    3.0545   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.4479    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.3819    0.4537 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6572    0.6862    0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6751    1.2221   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5661    0.0084   -0.7480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4160    0.2119    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.5679    0.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1009   -0.4550    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.1497   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -0.8005    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.3664   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.9697   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.4419    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    2.4446   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    2.5387   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -1.3471    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -2.3740   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.4337    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -2.4163   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.7674   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.9643    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.3651   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    1.0832    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -0.2404    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.2227    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.8842   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -2.0912   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -1.7878    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.9078    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.0994   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    3.0979   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -2.3451   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -1.0124   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.4390    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.1218   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -3.2111   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.8616    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.2950   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.2204   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459910

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 -0.29
15 0.08
16 0.49
17 -0.14
18 0.27
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 0.28
3 -0.36
32 0.15
33 0.15
37 0.15
38 0.15
4 -0.81
5 0.14
6 0.14
7 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00534FC600000001

> <PUBCHEM_MMFF94_ENERGY>
83.9806

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18122902032084030615
10948715 1 17908432698772879669
12035758 1 18192991509457869809
12403814 3 18339073796586126650
12423570 1 13180754800663531509
12592029 89 18046635782544992149
13027679 85 17988630866095899457
13140716 1 18128525158040387450
13172582 1 18272930518301170090
133893 2 17827675661272115417
14142880 1 17985264062918443896
14181834 199 18339372971001569645
144361 1 18339903979109215169
14817 1 16405613711621469957
14955137 171 18059310832452404362
16945 1 17702363105341194091
17357779 13 18268694053007637783
17492 54 18117298019381553270
1813 80 18340784657911267862
19868273 325 18264210201323337156
21029758 27 18410012130689204934
22182313 1 18266995346335001216
2334 1 17838880874338603806
23419403 2 17968360325697855677
23493267 7 17900816046724899842
23557571 272 18119820105697954534
23559900 14 17022905683268831242
2748010 2 18126259996698865100
576247 118 18117585962331208251
5845 1 11247843127240720537
7364860 26 18338519767031982737
81228 2 17685801032827096361

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.25
2.97
1.52
0.83
1.43
0.16
-2.99
0.79
1.4
-1.14
-0.63
0.12
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.557

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$