6426647
  -OEChem-05052412353D

 45 49  0     1  0  0  0  0  0999 V2000
    1.6477   -1.4054   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -2.6222    1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    0.0519   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.1408   -0.4719 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   -0.4748   -0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6045   -0.5447    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2254   -1.7439   -0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2689    0.8588    0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2675    0.0128   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.4346   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.7730    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -2.8851    0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676    1.9405    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -3.0679    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.2587   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    1.6033    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1215   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    2.2922   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.3187    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    0.5667    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    1.8111    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.3483   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.6882    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.1115   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.8235    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.7929   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.2190   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.6462   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8926    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -3.8178   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    2.0071    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.9365    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -3.7757    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -3.5246   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    2.1543   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    1.3692   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    3.2400   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    2.1782    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    2.3670   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    3.2471    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -2.5148    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.3777    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -0.0471   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -0.1311   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    1.4288   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.28
13 0.14
15 0.27
16 -0.14
17 0.08
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
22 0.28
3 -0.36
4 -0.81
40 0.15
41 0.4
42 0.15
5 0.14
7 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 1 5 7 10 17 rings
6 10 16 17 19 20 21 rings
6 4 5 6 8 9 15 rings
6 5 6 7 11 12 14 rings
6 5 6 8 10 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0062101700000001

> <PUBCHEM_MMFF94_ENERGY>
96.7512

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18261398784657139757
10863032 1 18335697221930707195
10948715 1 18410569557372699269
10967382 1 18197785409813009866
1100329 8 17261888645723046696
11578080 2 17536321332416234437
12011746 2 18340212989427384503
12423570 1 13369014530143564087
12592029 89 17823695257343659202
12633257 1 18056786400973200315
12714826 92 18189902087730804266
12716301 132 18336534018993575610
12730499 353 18263922130232311141
13140716 1 18272088352734904464
13464514 151 18197215845758100341
14223421 5 17908702079058329464
14787075 74 18343579672994550501
14790565 3 18125461729872967288
16752209 62 18335973280885313186
16945 1 18130517344081076361
17357779 13 17980184607108776615
18219364 16 18339372885176304305
19049666 15 18197771301088185096
19765921 60 18268133276302477517
20510252 161 18195527214687584450
20600515 1 17103665000933259535
20645476 183 18260555540979800140
22112679 90 17122533252253239057
22182313 1 17986110936507591272
22907989 373 18118401975889257981
2334 1 18055629761927468896
23419403 2 14826354005038204514
23493267 7 18334574646550104360
23559900 14 18343868814936270940
238 59 17903318608341371133
25 1 18341043000299649557
2748010 2 18057600078374903896
350125 39 18266188398883078389
3759504 43 18261118465031438252
394222 165 17897446077660493146
4340502 62 18337673010694173337
598444 67 18339927146173404731
70251023 43 17840578524930125750
81228 2 17900533794121653707
84936 182 17979909415658832457
8809292 202 18340213006580678618

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.54
3.23
1.35
4.58
1.61
0.32
-2.43
1.4
-1.79
-0.96
-0.16
-0.18
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.536

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$