42601330
  -OEChem-04192420103D

 67 71  0     1  0  0  0  0  0999 V2000
   -3.1719    2.9727    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.5719   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -0.5155    1.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.5249    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9607   -0.8445   -0.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4030   -1.1946   -0.8314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1852   -1.6836    0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0115   -0.4151    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.8776   -0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0638   -1.6133    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.2020   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.9025    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.4886    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -2.4557    0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9067    0.6402   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.3257   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    1.7490    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    0.0172   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.5061   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -2.9504   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    1.4266    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -3.1516    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.4758    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.5234    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    1.7562    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.8948   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.7625    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    3.0397   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    3.9072    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    4.0458   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.7668   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.7810    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -0.3369    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -1.2827    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -2.2832    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.1552    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -0.1887   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.1113   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.2264    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780    1.0151    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -2.9540    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -3.3103    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.5517   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -0.1304   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -1.9434   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -3.1331   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.8654   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.3516   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.2109   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -4.3344   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -3.9513   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.2330   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -3.7728   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    0.7175   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    2.3674   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541    1.6357    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0758    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.5227    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.4393    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.5274    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.1401    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.7535    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    1.1199   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    2.6649    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    3.1474   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    4.6902    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    4.9369   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 60  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42601330

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
37
20
60
45
2
48
7
43
53
51
56
74
36
61
50
4
24
73
6
10
17
66
47
15
41
14
65
57
29
42
40
62
46
69
34
23
52
13
27
22
39
3
72
31
55
54
76
11
59
12
19
58
26
5
68
49
38
67
63
35
71
32
44
9
75
28
30
8
70
16
18
25
64
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
12 0.06
14 0.06
17 0.45
2 -0.57
23 0.57
24 0.44
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.73
30 -0.15
60 0.37
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
6 25 26 27 28 29 30 rings
6 4 5 6 7 10 13 rings
6 6 7 14 16 19 20 rings
8 4 5 8 9 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
028A0B7200000001

> <PUBCHEM_MMFF94_ENERGY>
114.6663

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17403461161398419236
11456790 92 17317325000257981497
11578080 2 18116460131565719001
11640471 11 18129925884388094742
12156800 1 15812920809317785040
12173636 292 17831860522955027946
12293681 4 17112113158681081894
12403259 327 17822004272863875282
12422481 6 17837740384997420298
12633257 1 17967802830484632464
12788726 201 17402885017537560622
128993 33 18048597320311519296
13122387 1 17618221706889902760
13583140 156 18114169792757889171
13965767 371 17626069024762283450
14251757 17 14189299312819985269
14840074 17 17690575495031771307
151778 21 18189338025275929908
15475509 84 16386482703578018641
17974551 9 15000450680602142664
19930381 70 18408882971076485585
20567600 299 18057312903713139928
20600515 1 17753349568640578582
21033648 29 17096642111313793175
21475661 188 18333165072321438096
21756936 100 17974574907801052716
21860390 5 18268427936691663022
21864079 5 18048875488147587808
22907989 373 17617090751684558102
23227448 37 18411415146307650835
23559900 14 18411981321602098555
238 59 18272092733564265480
26353 1 17266976159155541030
3298306 158 18340206396726750081
3493558 16 17699289855000488177
35225 105 17689457282889099916
392239 28 18334866047523394731
469060 322 15728662003655618776
474 4 18410567388118620787
50150288 127 13923930184349619460
5048184 11 17976256056400190220
5081480 168 17413624686150565174
6287921 2 18272652303389078543
9981440 41 18267579289766312411

> <PUBCHEM_SHAPE_MULTIPOLES>
600.67
8.2
5.04
1.87
5.31
1.27
0.37
7.05
-0.58
-4.83
0.22
-0.14
-0.78
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1301.684

> <PUBCHEM_SHAPE_VOLUME>
326.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$