62824
  -OEChem-04162417163D

 28 29  0     0  0  0  0  0  0999 V2000
    2.7065   -0.9994    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.2780    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.9031   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    1.2718    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.6424   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.4340    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    1.5265    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    0.2697    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.2278   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.9202    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -2.1774   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -2.1048   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    3.5239   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -3.4541   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    0.6698    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.1673    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.3030    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    1.5696   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.4463   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -2.9728   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    4.2182    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    3.3348    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    4.0118   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -4.3020   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -3.6834    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -3.3750   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    1.0440   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    2.4327    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62824

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.62
11 -0.12
12 -0.18
14 0.14
15 0.6
2 -0.42
20 0.15
27 0.4
28 0.4
3 0.6
4 -0.57
5 -0.71
6 -0.88
7 0.3
8 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 6 donor
4 4 5 6 15 cation
5 3 4 5 8 15 rings
6 2 3 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F56800000001

> <PUBCHEM_MMFF94_ENERGY>
18.5084

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410575093342820900
10967382 1 18267583502986888859
12173636 292 18050848024391839565
13140716 1 18411416249760506483
13380536 305 18410864243478804452
14614273 12 17684351137804229580
14648413 74 18335986385067624401
14790565 3 17472711698725924497
15042514 8 17400081271587728330
15490181 8 18338227266927061771
16945 1 18339362968017709179
17134986 127 18336267950022909708
17990270 104 18338233748190993083
193761 8 18339078323207642386
20510252 161 17621045686367395400
20511035 2 18272357715814130130
21501502 16 18339920523676693083
21524375 3 18043804514349807800
22802520 49 17335359597792583420
2334 1 18195523920431830963
23419403 2 14748486608781526271
23552423 10 18412541003238277663
241688 4 17619069434459533258
2748010 2 18266178516173899279
3071541 12 18411705356862674044
3071541 158 18264488373465149924
53812653 8 17905042904118185848
7364860 26 18411702058391133204
81228 2 17187294460932057058
90316 7 17829580913338975370

> <PUBCHEM_SHAPE_MULTIPOLES>
277.92
4.32
3.97
0.69
2.46
2.47
0.01
-4.57
0.54
-0.62
0.31
0.2
-0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.026

> <PUBCHEM_SHAPE_VOLUME>
157.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$