146149806
  -OEChem-06142410133D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.5937   -1.0664   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.9334    0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -2.2810    0.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -2.1162   -0.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.9472   -0.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    2.3910   -0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    0.2674    0.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7993   -0.9759   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.4224    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.3759    2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.8459    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -1.0668   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -1.0322   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.9602    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.9930   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.1758   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    0.2283    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.4609   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    1.0291   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.2215    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.1074   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -1.0223   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -0.0328   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    2.2835   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725    3.3099   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.0752   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.8964    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.3629    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.3848    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.3740    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.2848    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -1.7622    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.8074    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.1815   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -1.9273   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.0333    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.8116    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    0.8267    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754    0.0447    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    0.4305   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.2547   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1147    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    1.9059   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.9312   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.1431   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153    4.2203    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149806

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
102
15
98
82
73
47
89
74
56
6
95
59
85
96
51
8
110
107
49
32
18
81
7
9
68
103
13
76
3
64
23
48
75
61
79
97
88
60
58
111
91
87
70
114
36
21
109
34
39
77
62
105
28
104
2
11
40
17
4
83
22
35
71
53
63
54
10
30
67
69
5
12
27
65
112
38
90
26
113
33
29
45
108
42
52
86
37
24
92
78
93
16
44
14
55
106
19
57
72
94
25
100
80
101
50
43
84
20
66
99
31
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 0.3
12 0.23
13 0.09
14 0.06
15 0.57
16 0.17
17 0.09
18 0.36
19 0.2
2 -0.66
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.2
25 -0.18
3 -0.21
4 -0.21
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 -0.62
6 -0.56
7 0.34
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 25 hydrophobe
1 5 acceptor
1 6 acceptor
6 2 7 8 9 10 11 rings
6 5 16 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B611AE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.1117

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16805594919600081755
10670039 82 18410568479816053477
10674148 151 18186803565817670156
10763959 59 18201997754823630473
11056379 131 18338510963351839439
11135609 187 18341617040623623906
11545043 162 18201437017237107619
11796584 16 17846782944602130558
12107183 9 18046051671857669659
12166972 35 18059580264140123457
12403259 415 17988635341942283043
13631057 29 16226896717359704203
13782708 43 17774438416378337511
14347329 18 18271799069945493089
14856354 85 16877950472789477267
14933364 13 18410858771838233935
15183329 4 18201722816681298482
15188451 53 10159688097981813497
15297060 5 18059579036613225521
15475509 8 18187373095217994724
15537594 2 17312817152738902781
15778101 99 18409450263658126005
15849732 13 18130792304156700518
16120349 189 17970617491081436093
16994733 274 18260266386892097848
17349148 13 14045749256562224323
17844677 252 18337678623868204663
17857418 61 10735873981105442525
19377110 9 15502369002586245565
20511986 3 17418083361116429534
21033648 29 18058996372147556969
21503847 285 18260263087945354933
21709351 56 18412259571416942727
23081809 10 17531238465684660755
23402539 116 14620522228525976739
23522609 53 17531544125780432372
23536379 177 18412828010159486158
23559900 14 18341610370170180631
23569914 2 17622109820672230185
3004659 81 17918281969938062822
3009799 131 17275101739321543346
3178227 256 14057008221771637308
465052 167 15482400841303601726
5758199 1 16805323309788716698
59755656 215 18271808964916776383
59755656 520 17095242522826412442
6086070 43 16916773090304746723
6328613 192 18339925913902951513
7808743 9 18336260151242949569

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
18.38
2.43
1.49
9.04
1.28
-0.94
7.45
5.66
5.11
0.35
-1
-0.13
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.17

> <PUBCHEM_SHAPE_VOLUME>
269

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
