146152594
  -OEChem-06142410143D

 52 54  0     0  0  0  0  0  0999 V2000
    2.6115    1.1561    0.8966 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.2119    2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.8919    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.0180   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.9165    0.8821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    0.0194    2.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.8452    1.8955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.6404   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    3.1164   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.5155   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    3.8367   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.7972   -2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.7710   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -0.5375    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    0.1491    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.1745    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.9000    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.9311    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.8690   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -1.5438    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -0.3731   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -2.2068   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.8816    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -3.2131   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -4.6432   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -1.4441   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -2.3166   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.2517   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    3.5661    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    0.6353   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.4977   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    4.1110   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    4.7480   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    2.7018   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    3.0434   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    1.5844    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.8139    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.0249    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    1.0874   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8943    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -1.6390    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.5187   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -0.1060   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -1.3122    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.3450   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    0.1787   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.4528   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -3.6566    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -5.0511    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -4.7522   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -5.2443   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -3.0908   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  3  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152594

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
136
38
114
49
55
42
121
106
99
14
80
37
147
16
30
75
67
90
88
41
116
50
120
62
113
60
47
61
64
117
128
25
133
91
129
48
89
131
92
46
125
146
54
59
101
82
145
13
134
95
142
111
33
39
126
81
96
35
85
97
32
140
65
118
104
69
149
141
71
112
31
45
103
123
22
119
17
93
70
6
26
20
108
72
53
56
27
7
127
52
66
24
100
110
94
44
102
148
36
143
79
107
73
124
74
122
144
115
77
57
34
137
139
4
68
23
78
135
2
18
76
84
11
86
43
10
12
9
105
138
58
98
130
5
40
83
51
15
29
28
8
87
132
63
21
3
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.2
13 0.57
14 -0.01
15 0.23
16 0.3
17 0.09
18 0.09
19 -0.15
2 -0.65
20 -0.15
21 0.2
22 -0.15
23 -0.15
24 -0.14
25 0.14
26 -0.2
27 -0.18
3 -0.65
36 0.37
4 -0.57
43 0.15
44 0.15
47 0.15
48 0.15
5 -0.73
52 0.18
6 -0.21
7 -0.21
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
5 8 9 10 11 12 rings
6 14 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61C9200000001

> <PUBCHEM_MMFF94_ENERGY>
44.6553

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17988368057263660214
10622 236 18059556011267489919
11069576 57 18340761632718071151
11135609 149 18117817959153144575
11315621 136 18262527025384611331
11796584 16 17561090159402819833
12107183 9 17771072596773974035
13009979 54 18052562992127734752
13103583 49 17559680538146077499
13533116 47 18130496522734045291
13690498 29 17688329892987886806
14863182 85 18335151929268575008
17349148 13 17918274260118215199
17818456 19 17984997998527484985
1813 80 18122367695435058174
19315092 285 17846769719949225635
20645477 70 17895760719978146041
20693207 138 16878811381840437099
20775530 9 18118127957134359594
21033648 144 17389389526061979213
21304303 282 17116058752263744420
23559900 14 18260841422292373944
25222932 49 17202752842857339369
314194 84 18339649927625855354
3421961 26 18337119960328854112
38695281 34 17973462171953362444
437795 70 17824529782843958645
46194498 28 16879092873701669039
484985 159 16903564369331812418
5081480 168 16950856833937318989
57724786 102 17749685064400725997
59025328 239 18337652179775688805
613672 6 18114180766077610282
6443956 14 18188223017505922184
6823239 73 15575006104003640005

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
12.19
4.58
2.3
22.07
1.65
-0.44
9.66
-2.77
-7.28
-2.34
3.16
-0.49
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.39

> <PUBCHEM_SHAPE_VOLUME>
301.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
