146149740
  -OEChem-06142410133D

 40 41  0     0  0  0  0  0  0999 V2000
    0.1475    1.4431   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -2.6489    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -2.5325    0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -2.3920   -0.9760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    1.3938    0.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    0.1499    0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.5324   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1619   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -0.2496   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.5421    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.1438    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.0765   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.0655   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    2.2372    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.4425    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534    0.7152    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.6675    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -0.7252    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    1.3217   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -2.1749    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    1.2378    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.7332   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.6535   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    0.2215    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -1.2931    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.7560    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.6496    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    0.8206   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -0.6960   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.0130    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    2.7740    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    2.9785   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.4470    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975   -0.3501    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.6448    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    1.7742   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869   -2.2711   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -2.8032    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    1.7012    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -3.5734    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  3  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149740

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.57
14 0.48
15 -0.18
16 -0.2
17 -0.3
18 0.26
19 0.14
2 -0.68
20 0.28
21 -0.18
3 -0.21
30 0.37
33 0.15
36 0.15
39 0.18
4 -0.21
40 0.4
5 -0.73
6 0.31
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 21 hydrophobe
1 5 donor
1 7 acceptor
5 6 7 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B6116C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6906

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 9367345942388033986
10835480 77 18338228263396742221
11089746 13 15430037660502862348
11796584 16 18334572396282477699
12596602 18 17917717863852195682
12645989 146 10737298951894962649
12730499 353 17989207037040001406
13073987 5 18341335483150679465
13782708 43 18192716649089568750
13911882 115 18059585658804040406
14251732 16 18411135844816292560
14251752 14 9943811097296257776
14257110 125 18341894104980183912
14461889 52 18413103979436477770
146900 427 17632853123316826360
14856354 85 14692566654326336277
15183329 4 8214149560058677420
15537594 2 17561075899953102918
15880784 105 18270407066390955458
17780758 139 18060144250093058897
17857418 61 18335140903818390295
19377110 9 18201450159410038560
19489759 90 15574714664471090180
19784866 170 12967132688084461969
20567600 70 18410013277424166171
21054139 6 17821445781096997970
21365058 27 16343706560381944676
21503847 285 11023812964742151102
21673915 165 18411141298939903431
21859007 373 8430323385870990158
22079108 93 18343860027237984908
22224240 67 18408600380046256456
22896161 15 18412544336196254896
23218964 4 8358255951994122760
23559900 14 18410284831074616977
2838139 119 8430316823197573187
314194 84 17917985053635804511
32027 91 17831292805509585606
3246875 12 18270114742886024296
4073 2 18411984619931084608
4280585 95 17749104539029217901
4325135 7 18410292506486597180
437795 51 17632009871007725144
5104073 3 18057886840387427482
5312625 73 18060695092312516208
54076057 255 14476954610795581914
59345605 10 18409731768098305425
6328613 192 11023818505508582098
6431902 208 18410855486436659567
6913067 236 17530965753047551156
8988823 20 16081090385952790740
9862886 166 18260830431697883963

> <PUBCHEM_SHAPE_MULTIPOLES>
395.53
18.46
2.5
1.06
12.99
1.46
0.16
2.78
-3.49
-1.42
-0.12
-0.21
-0.19
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.862

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
