29949436
  -OEChem-04242414273D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.3864    0.0778   -2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.7135    0.3470 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3173    0.9388    0.9340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.2421   -1.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.4904   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.4942   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.0406   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    0.0177    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.2950   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.1681   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.5547    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    1.2458    2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.3534   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.6156    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -1.2009   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -0.0378   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -1.4179   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -1.5196    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.8118    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -1.1576    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -2.5375    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -2.4073    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    3.2213    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    3.0600   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.7289   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    0.6830   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    3.0988    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    3.2937    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    1.9577    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.3422    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    1.6635    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.9785    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -0.4248    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -1.4412   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.9260   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.5324   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210   -1.9949    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -2.5141    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -1.0569    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -3.5106    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -3.2792    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29949436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
88
95
49
94
41
63
21
81
9
56
39
87
85
91
74
53
11
57
10
72
42
37
77
79
70
36
89
67
16
27
26
51
68
35
62
50
92
12
73
4
23
7
47
20
29
31
83
66
48
38
40
75
30
86
15
14
52
71
1
84
8
78
25
3
5
93
34
82
22
44
69
90
96
61
19
59
28
58
45
33
46
6
17
55
54
43
76
13
24
18
64
65
60
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.14
11 0.27
12 0.37
13 0.69
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.52
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 0.33
6 0.44
7 0.41
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 4 donor
6 10 16 17 20 21 22 rings
6 3 4 6 8 9 13 rings
6 8 9 14 15 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
01C8FDFC00000002

> <PUBCHEM_MMFF94_ENERGY>
75.9712

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16091812530704199849
10928967 22 18202000972223991558
11578080 2 17488152998981547201
11582403 64 16169670456326330101
12363563 72 18260836977275346794
12553582 1 18201722838604339718
12596599 1 17985003521633556066
12596602 18 17274826916611143690
12633257 1 18059305343531802831
13103583 49 18059030435554494931
13402501 40 18114186362409505602
13533116 47 18199473349699675291
13544653 18 18335425668291520486
13583140 156 17700696426898665065
13911987 19 17682702944717255244
14251764 30 16009899241236660593
14341114 328 16415471692932720346
15375462 189 18131353024863981912
15475509 35 17768536341551373515
15475509 8 17312817179020234615
16752209 62 15574704820416311257
17357779 13 17894634768093826146
1813 80 18201452384187091788
19862831 5 13840269203711571846
21033650 10 16226321521647198404
212916 134 15051472508825207083
22907989 373 14202271286616802923
231179 274 10447930572861147732
235170 7 17167868564871668622
23557571 272 17458893942140872605
23559900 14 17458058296049430030
23598288 3 17632585928690156521
27216 239 11959434696126837359
2838139 119 9799144993528584587
3737641 26 17915471497789987710
392239 28 17273670184025523098
4072396 5 16988299642007328563
4921388 177 16950569839600487157
5262128 65 16443642271214787428
84936 31 17610914769471477421
90316 7 16917359125396616033

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
9.51
2.74
1.82
3.71
0.18
-0.29
-7.58
0.99
2.14
0.59
-2.2
0.38
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.585

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$