146152897
  -OEChem-06142410163D

 43 44  0     1  0  0  0  0  0999 V2000
   -4.8318   -1.4674   -1.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.2746    2.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.2519    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.8525   -1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    2.3311   -0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    1.9322    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.6464    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    0.0137   -1.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.9607    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.6890    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1443   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.8001    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -1.1627   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.5338    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    0.4662    1.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1436   -0.0668    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.7597    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -2.2636   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.2956    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6287   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -3.1647   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -3.4554    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    2.3838   -2.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.3914    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3073    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    0.2634   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.6478   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.8054   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.0897   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -0.6682    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -1.5728    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.2756    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.9096   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    2.5888    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    1.6335    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    2.0664    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -3.9640   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -4.1095    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767   -3.2418    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.9852    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    3.3759   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    1.7602   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    2.4999   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  3  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152897

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
56
138
7
23
92
63
89
126
64
47
101
30
93
103
37
122
36
120
129
150
41
34
71
6
119
105
133
87
96
3
124
90
135
146
117
9
44
43
132
13
111
78
141
153
118
58
50
98
31
80
67
140
112
106
28
35
70
33
121
85
82
15
5
160
12
84
159
86
65
123
59
27
108
4
74
81
113
79
136
134
49
21
62
109
69
151
131
45
20
22
73
147
14
38
143
48
154
94
10
142
156
100
116
16
72
145
39
40
76
95
128
32
66
83
125
115
77
127
139
114
25
24
8
68
42
55
107
11
46
19
152
60
2
51
158
18
102
29
52
104
53
26
130
75
157
91
149
148
99
155
110
137
61
88
17
97
57
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.48
16 -0.18
18 -0.2
19 0.1
2 -0.57
20 0.35
21 -0.18
22 0.28
23 0.28
3 -0.34
33 0.37
37 0.18
4 -0.34
5 -0.21
6 -0.21
7 -0.73
8 -0.51
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 7 donor
5 1 8 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61DC100000001

> <PUBCHEM_MMFF94_ENERGY>
38.2221

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16153991236341515500
10928967 22 16343704348151994468
11089746 13 16443614809811535984
11315621 136 18412552003056263346
12616971 3 17417820517327962594
13073987 5 17988929985294134672
13167823 11 18273503360059789322
13941219 33 18201172047930758595
14848178 5 17917706852031009982
14910302 57 18333728035217959078
15537594 2 15913063048364611636
16989378 47 17844833442314538780
17349148 13 17275389785619205436
17780758 139 12895077335755588393
17844677 252 17967530194598491892
17857418 61 17132109130889518140
17870717 6 18260265248572432623
19377110 9 15697995267352898922
19958102 18 18334293188590297515
20645477 70 18412550912286895042
21033650 10 17458629965019077004
22061861 79 18413386519147969572
22393880 68 18187362108538917338
235170 7 18409728486643279180
23559900 14 18411412887397433472
25122255 55 18201443553977112550
255183 451 17321267145008291371
314194 84 17703790357792231922
32027 91 18267020558241467274
34797466 226 18187643664719027957
351380 3 16128381522902485116
4258327 124 12829498047502373723
484985 159 17704352165711808967
497634 4 18338526334533032665
5104073 3 17632589227604290066
531348 171 17894904079786406522
5924683 9 10663814213666856997
6034566 193 13262691321793005936
633830 44 15502651542846864248
6431902 208 17917433077846557574
6608658 132 16515398551758657254
90127 26 17676491653028198648
9841814 1 15697996367017507696

> <PUBCHEM_SHAPE_MULTIPOLES>
439.65
15.73
3.3
2.04
17.46
2.38
0.46
9.18
6.6
0.72
0.51
-2.26
-0.6
3.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.649

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
