67108
  -OEChem-05211305323D

 42 43  0     0  0  0  0  0  0999 V2000
    0.3819   -2.6825   -0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.5968    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    2.0883    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.1845   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.9010   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -0.3743   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -1.6185   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.5334    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.7044    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.7136   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -1.7896   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.9964    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.8705    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -3.8239    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.7384   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    1.9792   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.3589    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -4.5226    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.4534   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    1.8586   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -0.4794    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.6294   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.6881    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.7586   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -1.0213   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -4.5023   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -3.5348    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.4464   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    3.4087    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.1237    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -1.8075   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    2.9448   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -1.2407    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -5.4118    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -3.8486    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -4.8211   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    4.3430   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    3.7545    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.7897   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    2.7215   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -1.4338    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634    0.5360   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  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 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67108

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
28
19
9
15
6
25
27
14
18
2
22
7
21
23
10
24
29
13
16
5
8
3
11
12
4
17
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.1
11 -0.15
12 0.54
13 0.09
14 0.28
15 0.28
16 -0.15
17 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.37
3 -0.57
30 0.4
31 0.4
32 0.15
33 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.9
6 0.12
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 13 16 17 20 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0001062400000001

> <PUBCHEM_MMFF94_ENERGY>
89.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194120940339070958
10074138 170 17906421649045202546
10090160 65 18411692180230064117
10411042 1 17474670551067909463
1100329 8 18411414025606146594
11370993 70 18409165489777669659
11578080 2 16485548044269473762
12107183 9 17046552575342796521
13583140 156 16951658394888153128
138480 1 17690279313992184395
14178342 30 17910385092131644728
14528608 73 18412545426907250541
14787075 74 18201434835261605479
14790565 3 18411704300512034053
15196674 1 18411418423362442209
15375358 24 18334858286538394315
15961568 22 17749111123072548740
16728300 4 17173463808010954322
17844677 252 18339085891441405185
18681886 176 18411694353726057330
19427546 62 18409730672923888413
200 152 17988355958683262529
20028762 73 18201430350826086975
20645477 70 18057320587884048455
21054139 6 18271229565666360119
21267235 1 18342183219769569863
21709351 56 18339917108855991901
2255824 54 18268430135651705606
23557571 272 17313669218489701413
23558518 356 18044375170002013890
23559900 14 18193270789526398075
239999 70 18129666287832469383
2871803 45 18268994176732587527
3178227 256 18337964385116970578
335352 9 18411700985656533900
33824 294 18338797789092585115
350125 39 18410575063800594492
474 4 18411418388712534136
5104073 3 18334580122807837961
621550 34 18261107422987311197
633830 44 18271805696494260477
7808743 9 18121216747617049064
9709674 26 18266464200851751123
9999458 23 18409167675979151782

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
10.97
4.58
0.68
6.56
4.14
-0.01
-8.99
-0.54
-3.09
-0.12
0
0
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.912

> <PUBCHEM_SHAPE_VOLUME>
238.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$