146152933
  -OEChem-06142410163D

 49 52  0     1  0  0  0  0  0999 V2000
    0.6627    0.9579    1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.5463    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -2.6396   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.6976   -0.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    1.7084   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.0936    1.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    3.1100   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    3.9888   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    4.5138   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    1.9324   -0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2294    0.7188   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    0.4750    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.2261    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.5842    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    1.1014   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.1342    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.1669   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -0.7213   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.0057    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.9649   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.5422   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -1.9544    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -2.8738    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -2.9308    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -3.1325   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -4.0974   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    2.9370   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    3.7849    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    4.3687   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    5.2480   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    4.6601    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    2.2122    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.8549   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.2544    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.3896    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    2.0887   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    0.4323   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.5525    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.6005   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.5145   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.9331   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.3844   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -2.1706    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -1.7585    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -3.1471    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -3.5586    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845   -3.9335    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -2.2153    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -4.9532   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  3  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152933

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
68
31
130
126
94
88
86
87
104
70
124
72
56
141
128
55
110
95
67
28
52
109
108
14
113
65
127
82
46
61
12
80
93
48
132
134
74
81
122
101
106
20
97
129
84
115
138
96
119
83
114
103
66
76
36
45
99
137
9
91
116
133
63
19
11
21
121
7
49
42
39
125
117
17
60
92
90
22
98
32
89
131
27
102
58
8
100
62
51
57
53
59
71
35
50
78
111
140
24
69
10
13
107
112
6
77
47
136
139
73
23
64
5
4
33
30
79
16
38
26
37
118
40
41
120
43
44
123
105
15
135
25
29
54
2
18
3
34
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.54
11 -0.14
12 0.23
13 0.57
14 0.09
15 0.06
16 -0.15
17 -0.15
18 0.09
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.2
23 0.28
24 0.28
25 -0.2
26 -0.18
27 0.1
28 0.1
29 0.1
3 -0.36
30 0.1
31 0.1
33 0.37
38 0.15
39 0.15
4 -0.73
42 0.15
49 0.18
5 -0.21
6 -0.21
7 -0.19
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 donor
6 11 16 17 19 20 21 rings
6 2 3 19 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61DE500000001

> <PUBCHEM_MMFF94_ENERGY>
56.5722

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18195245521247771229
10254770 206 16820790930395661546
10462674 369 15216143212331397786
10928967 22 17846211181402003478
11089746 13 9078846164644633456
11387372 6 18115324275877692427
11405975 8 18197212551971982032
11443803 9 14976856153719764793
117089 54 18411429397057391222
11763715 3 18191047718676129732
11809386 21 18261100821495710234
11991303 11 17970624091802650165
12422481 6 17917440791043357718
12549972 3 17701229496089830160
12633046 712 17845930728384825328
12633257 1 16271371949348322289
13103583 49 16916515872897395675
14211702 104 18335129874701272290
14347332 77 18408882923710213978
14950920 106 16558746866440580370
14951699 99 11239707622365607674
15361156 5 18188511098221364280
15537594 2 17988360485547235294
17492 89 18410575063969133260
1813 80 18198356241311514149
19301676 85 17332809344686075086
19301679 30 18410019857615133651
193927 3 18187645868174212273
22393880 68 18190177885130112378
314194 84 18271240655113142632
3737641 26 18413390938574878114
4015057 19 17772163355122062076
4073 2 18337668608463445376
437815 12 18189327043708523319
44062 13 18267021644498479772
5104073 3 18130784521865896760
513202 73 18410860927875133515
613672 6 18191005993009949483
6371009 1 10953997309526308902
6698420 124 17911519792079473576
7918774 8 18261402207719674699
7970288 3 18194964269346310415

> <PUBCHEM_SHAPE_MULTIPOLES>
502.52
15.37
5.43
1.39
21.27
1.01
0.05
-15.64
0.23
-2.77
-1.07
-0.91
-0.64
3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.043

> <PUBCHEM_SHAPE_VOLUME>
282.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
