5462306
  -OEChem-05052420163D

 41 45  0     1  0  0  0  0  0999 V2000
   -1.9598   -0.2545   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    2.3187   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -2.9331   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.8117   -0.3319 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3201    0.5432   -0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792    1.2420    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.6096    0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1293    0.9522   -0.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2541    0.5837   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.8387   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.9015    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.1552   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -1.5749    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -1.2449   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    1.9660   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    2.1898    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    2.5425    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.8543    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.4590   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -2.5040   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -3.3218    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    2.0541    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.1347    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    1.3948   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.6102   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.0512   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.9164    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.5070    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.9369   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.4318   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    2.6539    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    3.2969    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -3.4823    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.7850   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.6167    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    0.9745    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -4.3176    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -2.2253   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    2.0990    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    2.8130    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.0513    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  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 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  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>
5462306

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.08
15 -0.06
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 0.08
21 -0.15
22 0.28
3 -0.53
31 0.15
32 0.15
33 0.15
37 0.15
38 0.45
4 -0.81
5 0.28
6 -0.28
7 0.41
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 5 8 10 14 rings
6 10 13 14 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0053592200000002

> <PUBCHEM_MMFF94_ENERGY>
78.9848

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.599

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335985375550161531
10863032 1 18341889671840191782
10948715 1 18336834065546361528
1100329 8 18123180217279732298
11578080 2 16337571306758109824
12423570 1 11198671004599413404
12716301 132 18412821412751830512
12788726 201 18120394286763891166
13027679 85 17976815711706837846
13140716 1 17758671539620495491
14787075 74 18273210907026006609
14790565 3 18340497651017550312
14817 1 14211898713809349212
14955137 171 17619071633678318298
15163728 17 14474381752964055051
16752209 62 18335134344918052239
16945 1 18189877863983288524
19591789 44 18338803286571427339
20510252 161 18265328589601449890
20600515 1 17394417622462466005
2334 1 18338499851395186231
23419403 2 17202477982198811112
23493267 7 18272651238458871180
23557571 272 18199197350858962436
23558518 356 18196650911440396841
23559900 14 18271805701849510816
2748010 2 16678063330198510226
404807 78 18041857211618481219
427121 178 18200325294669136673
4340502 62 18264783064605168337
576247 118 17765181713877402230
6438718 38 18059579130696226247
70251023 43 17628053896131250174
81228 2 18266756850641944729

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
4.91
3.69
1.38
1.44
2.63
0.23
-2.45
0.14
-3.05
-1.09
0.44
-0.22
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.724

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$