146152964
  -OEChem-06142410173D

 46 48  0     0  0  0  0  0  0999 V2000
    3.1652    1.1252    0.3822 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.4354    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.9035   -2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.4710   -0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -2.6375   -0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.5669    0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.4378    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.4347   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.3233    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    2.2100   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.2875   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.4808   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.1206   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.8638   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.0965    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -0.5458    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.3715   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    0.2104    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -0.1270   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.3395   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.7576    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -2.0325    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261    0.5689    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0709    1.1387    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.5613    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.3333    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.9906   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    0.4743   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    0.9076    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.3268    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    3.1822   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.3942   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -1.1202   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    0.3124   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.8159    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.6760    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.3387    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1686    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.6222   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    1.1997    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355   -1.0096   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502    0.5267   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.3317   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -0.5186    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -2.7860   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8203    1.6440    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152964

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.84
10 0.3
11 0.23
12 0.09
13 0.06
14 0.57
15 -0.14
16 0.09
17 -0.15
18 -0.15
19 0.2
2 -0.7
20 -0.15
21 -0.15
22 -0.15
23 -0.2
24 -0.18
3 -0.57
39 0.15
4 -0.66
40 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 -0.21
6 -0.21
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
6 1 4 7 8 9 10 rings
6 15 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61E0400000001

> <PUBCHEM_MMFF94_ENERGY>
33.6937

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 14189573006075578899
10674148 151 17967250871205094928
10692045 39 18339934740614717315
11331351 85 18186802482980354741
117089 54 18043541713807212786
11796584 16 18131078176689577951
11961588 58 9511457814364015877
12107183 9 18411705383339223193
12553582 1 17095787919775813705
12592606 108 18408603678291366063
12596602 18 16200143361350515058
12633257 1 15841545319036448300
12760667 363 18412538799919892751
12778500 126 18202285792341356705
13103583 49 17704079520306962154
13402501 40 18408321086386060846
13673619 4 18334294236962867844
13685833 64 18333731299540621468
13690498 29 17385999538149328740
13914758 101 17275106103224463769
13941219 33 18412540998964533143
14251751 18 18335419084418119742
14347424 109 18273212010579258048
14420673 8 18334296461724544755
14528608 73 9799423221340694365
14617045 38 17967812726058186019
14767858 380 13406796622959621533
150020 25 9367340428050654001
15142383 8 17989487411645345384
15537594 2 17167852080771440435
15961568 22 10303817587566191866
19784866 240 18408044004954587628
20157964 124 8286201665091510456
20554085 129 14333125252455489135
20567600 254 12463569569223219549
21150785 3 11818997378941514261
21403212 168 14405181734001798478
21475661 188 10303807710000753486
21591340 7 18272652330319346945
21774942 28 16486425261723011585
23559900 14 18339635758670956241
23569917 315 18335425716797982755
312425 54 18340762736424380947
33382 64 18411979148912882682
34797466 226 12324239438550470474
4072396 5 16988849371471456485
4073 2 18263645228630516378
439807 62 18040996186059955922
5207 217 9151168749511375865
559249 180 18413106195750521279
6371009 1 12895070738891869195
6394761 36 18272933795941270853

> <PUBCHEM_SHAPE_MULTIPOLES>
471.08
20.19
2.51
1.28
18.02
0.83
-0.28
6.88
6.31
-1.22
-0.22
0.37
-0.57
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.799

> <PUBCHEM_SHAPE_VOLUME>
272.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
