3050417
  -OEChem-04242400573D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3693   -0.1138   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.1381    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -3.9979   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.0532    0.7913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -2.0405   -1.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.0519    1.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.9352   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4179    1.3088   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    0.0747   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    2.1912   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    1.8346   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    0.4928   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.1581    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    0.5081    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.6791   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.6921    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.4489    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.8609   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -2.7802   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.0469    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    2.2628    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    1.3088    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.3862   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    1.9363    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    1.9352   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.8387   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.6328   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    1.7995   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.9096    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.2992   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.5140    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.7852    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    0.9275    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.5532   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -2.5729    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -1.5101    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    2.6716   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -0.7895    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    3.3183    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817    1.6219    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3050417

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
13 0.27
14 -0.14
15 0.57
16 0.57
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.36
35 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
5 -0.49
6 -0.49
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
6 14 17 18 20 21 22 rings
6 4 7 10 11 12 13 rings
6 5 6 9 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E8BB100000001

> <PUBCHEM_MMFF94_ENERGY>
69.9345

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341050731113967291
10922049 32 18411705391211745964
10948715 1 18410576192791054040
12035759 4 18127380502364252543
12173636 292 18267296706888576940
12592029 89 18340492174912161466
12633257 1 17604702262064090417
12788726 201 17977099394534628762
12839892 36 18410565185148934651
13004483 165 17548413065265762534
13140716 1 18270122439320264921
13149001 5 16915932053449892120
133893 2 17770528359687300450
13544653 18 9655576331081873213
14251751 93 18201432601662327541
14251757 17 15482384347864235615
15163728 17 18195554560676351412
15534591 1 18411132580055676028
15852999 172 17988660617735019414
15906896 17 18198621240445407294
16945 1 17967246477469076113
17980427 23 17603878848736352077
1813 80 11169914948448185169
18186145 218 16272208599971209569
19930381 70 18120939400214764110
20602899 9 18059308637834769106
20645476 183 18341332300822577612
212916 134 18272072908232792688
21524375 3 18273215300481833085
23227448 37 18052258689478914476
23366157 5 17973169434949623475
23402539 116 18342735256005773197
23419403 2 17612078872811471258
23559900 14 18050003294756087655
23728640 28 18338516473203341586
298252 57 18411980282103754088
474 4 18337958896016890585
474229 33 18337113470696722387
6138700 20 18195254308967695110
633830 44 18343024363128800141
69090 78 18335982072899483496
7364860 26 18195248810965918003
81228 2 17552892424023283207
81539 233 18339078185947621405
8272917 22 18265897960509996705

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
7.28
2.94
1.4
0.92
2.62
0.18
-5.55
-0.85
0.06
0.41
0.29
0.37
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.374

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$