658778
  -OEChem-04192417073D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.5345   -0.9316    0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -2.6635    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.4538    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.0810   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.2330   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.8045   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.7281   -0.2424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    1.1220    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.3840    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.3277    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -1.3841    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.5991   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.3449   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    2.4812   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    0.4759    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.8077    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.2645   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.6803    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.1370   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.3490    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    3.1939   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488    1.1886    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360    2.5475   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    0.2125   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    0.3549    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    0.6540    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -3.5254   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -4.9392    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    3.0057   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -0.5813    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    1.0700    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.1016   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    0.8516    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -0.1248   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.3128    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161    4.2521   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915    0.6859    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9682    3.1025   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401    1.0765   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.6581    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388   -0.0487    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    1.6576    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705    0.5872    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -5.6256   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -5.0945    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -5.1485    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658778

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
7
11
2
9
13
6
8
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.14
11 0.2
12 0.18
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.21
20 0.48
21 -0.15
22 -0.15
23 -0.15
24 0.63
25 0.28
27 0.66
28 0.06
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.06
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.63
8 0.05
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 7 acceptor
5 1 6 9 10 11 rings
6 12 13 16 17 18 19 rings
6 8 14 15 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000A0D5A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1328

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193560197197610252
10190206 1 18340475739180355919
10299344 5 16877947131257188464
10411042 1 17905329877793408347
10577160 183 17895737548302633675
10835480 77 18060701706562249520
11443803 9 18260824887448830651
11545043 162 18201441445322003226
11796584 16 18411986862816986726
12144603 126 17894634765101846228
12236239 1 17458069278808625012
12293681 160 17917149391193486865
12373685 5 18130210598097558438
12616971 3 17167867499840845190
12758862 11 18202001028016037008
13383668 254 15410621436134279779
14150023 24 18114176385643296315
14251764 18 17676491635383969340
14856354 85 16371019507047105681
15131766 46 14926510928826521087
15183329 4 18201443519216330664
15230672 131 18336267838950196354
15439362 3 18120094971247478087
15510794 2 17989209257659361102
15927050 60 18411138013818020839
17093844 174 18342736347201331370
20554085 129 18130495349933557034
21150785 3 12751233714794937792
21756936 100 18411414004294385727
23081809 10 17749674099517283764
23522609 53 17386591136167922588
23559900 14 18202562903921418984
249057 3 18407762546825846165
397830 11 18057598970990480944
4015057 19 16845288371736882545
4073 2 18340207492307049922
4403749 210 17774431824225542942
58083652 198 15913612775152900570
58260988 114 16154003460119218211
59755656 520 18409163299475983967
6009941 240 18272650164996394970
6669772 16 18270971124831620071
6691757 9 18411142441859744195
6698420 124 17916041087556444875
68570916 9 18189333645184514236
9981440 41 18262527992595492673

> <PUBCHEM_SHAPE_MULTIPOLES>
536.92
23.47
3.71
1.2
33.18
6.02
0.1
-15.33
-4.91
-10.05
-0.08
2.79
-0.04
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.552

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$