2869196
  -OEChem-04262416273D

 33 35  0     1  0  0  0  0  0999 V2000
   -3.4969   -1.9246   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.8863    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -2.3110   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038   -1.0022   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.8566    1.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    0.4866   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1218    1.6911   -0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4181   -0.8469   -0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4471    0.6331    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    1.3799   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.6866    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.0631   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    2.1074    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.9974   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4148   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.1687    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    2.1607   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.8707   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.5004    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.6231   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.0451   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.9062   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1072    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2797    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    3.7461    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.9387   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    2.6340    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.4310   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.9704   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.6853    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -2.6714   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.2256    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -2.7704    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2869196

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.14
11 -0.29
12 0.1
13 -0.29
14 0.66
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 0.54
2 -0.57
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
32 0.37
33 0.37
4 -0.87
5 -0.8
7 0.28
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002BC7CC00000001

> <PUBCHEM_MMFF94_ENERGY>
62.2815

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.03

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050004690414613822
12251169 10 18340209579091469640
12553582 1 18337396036030604230
13140716 1 18338232644431494106
13172582 1 18123472674487630080
14178342 30 18411411839304457648
1420 336 18336826390276221402
14223421 5 18412261778692515828
14251757 17 17679829766092844703
14617773 55 18272368698208802437
14787075 74 17114101621254533900
14790565 3 17619648886442709844
15001771 113 18338234980777820797
15099037 8 18411411821607045291
15309172 13 17834960771666548024
15420108 30 16976453206976331265
15442244 35 18339645538290071670
16945 1 18196373619581958428
18981168 100 14404901452910224704
19591789 44 17187854116645874047
20442098 301 18412831278418212128
20510252 161 17982457306196673368
21501502 16 18411984658844259420
21731228 192 17983589506909755553
22445834 79 18336273391751546848
23184049 29 18410005529282233926
2334 1 18409165515315033606
23388829 49 18196093471871481013
23419403 2 16178386190604718797
23559900 14 18342444955092568212
23566358 27 18264231217036244596
2748010 2 16969139238068415236
34934 24 18054784259050028167
352729 6 18270966726584083085
394222 165 16956737245218968240
427121 178 16410188453777845371
43471831 8 18192146216959927468
465052 167 17826543001466642057
58807428 26 17691686693011631395
589210 1 18411425015936528220
6992083 37 18266178322953079576
7097593 13 18337111151145214426
7364860 26 18340484577610679014
74978 22 18338798905709806940
7832392 63 18340776953051174756
81228 2 18339068307496817523

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
5.19
3.46
1.06
1.34
0.47
-0.32
1.68
-0.48
-0.61
-0.13
-0.21
0.03
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.542

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$