20050
  -OEChem-05122403373D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.1091   -2.3006   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.1988    0.7767 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1752   -3.3705    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    3.6492   -0.0710 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8417    2.6008    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -2.2727    0.3510 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6623    2.5911    0.1846 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3549    0.0972   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.0431   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.0671   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.1073    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.0839   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0871    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -1.1058   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.3087   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    0.1850    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.0704    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.3440   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    0.1545    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.0096    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.7476    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.8808   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8807   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.9454   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.7865   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.7403    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.0220    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -0.8367   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    0.9234   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    2.2225   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2715    0.1674    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    1.1157    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.6539    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.1854    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -2.1896   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
20050

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
23
8
24
16
17
18
3
15
12
20
7
19
22
5
4
2
6
9
14
13
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.14
12 -0.14
14 0.08
15 -0.15
17 0.13
18 0.13
19 -0.15
2 -0.52
3 -0.52
30 0.15
34 0.15
35 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
5 8 9 10 11 13 hydrophobe
6 12 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00004E5200000001

> <PUBCHEM_MMFF94_ENERGY>
47.4499

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341319030196546738
10411042 1 18122906705447058551
10912923 1 17822012026155244884
11036077 4 18261099730721788058
11315181 36 18187078486595243844
11357001 24 18409171042969715383
12107183 9 17974561395933919810
12236239 1 17676488380362858862
12507560 40 18201442450460453566
12523318 42 18340482357197249610
12616971 3 17095528379629607268
12788726 201 18117862081415284782
12930653 34 18412829058189665366
13140716 1 18194697071135615297
13583140 156 17989198253462498966
14178342 30 18334582317504301814
14420673 8 18120937201502868290
14844126 61 18335421313316424419
15042514 8 18336555988078406699
15099037 37 18412549837827711286
16945 1 18265918933236041527
17780758 139 18334284388818759034
17844677 252 18411423947360297928
17980427 26 17619900665550903701
18915476 22 16916519034067211630
19784866 240 16805603719872533310
200 152 15864059997390421390
20510252 161 18343311357233067499
21033648 29 17560504163182461328
21065198 48 18187930620981363260
21065199 12 18342738516629476350
21650355 55 18338238292229241503
22224240 67 18270127790992012113
22393880 68 8790889580126619444
2297311 6 18341626948970329126
23402539 116 18342735260865041735
23522609 53 17750255647001545756
23557571 272 18200615643227492812
23559900 14 18264760137863883888
25147074 1 17823152249335110052
2748010 2 17831328028936404085
312423 11 17895767313021873460
3663271 9 18261098687835987352
4214541 1 18410291407164866852
5104073 3 18337660950710765586
5364581 5 18126833014768500184
53917941 68 18265041454301371165
573450 72 18260825999781939384
5924683 9 18408881858674498890
77188 2 17978228593271162701

> <PUBCHEM_SHAPE_MULTIPOLES>
351.7
11.74
3.2
0.9
28.63
0.48
-0.04
0.94
4.72
-6.59
0.42
0.53
-0.03
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.718

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$