146153082
  -OEChem-06142410183D

 45 46  0     1  0  0  0  0  0999 V2000
    3.3385   -1.1129    0.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.6562    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.0273   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -1.1972    1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -0.5943    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -2.4119   -0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.3109   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    2.4107   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    1.5750   -1.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.2644   -0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4215    0.1514   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.1736   -2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    1.5854    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.3944   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    0.2576    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    1.0676   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.8231   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.5391    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    0.2245    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.1561    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    2.8599    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -1.9878    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637   -2.6703    1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2477   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.9728   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.2558   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.1638   -3.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.4625   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.6159   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -3.3096   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -2.3964   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -2.7272    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.2529   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.1511   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.2138    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.6215    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    1.9652   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    0.7253    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    0.1168    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -1.0494   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.6680   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.8515    3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.9211    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.7298    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9726   -3.2756    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153082

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.33
10 0.17
13 0.28
14 0.36
15 0.57
16 0.23
17 0.09
18 0.3
19 0.09
2 -0.56
20 0.2
21 0.28
22 -0.2
23 -0.18
3 -0.65
32 0.42
37 0.37
4 -0.65
45 0.18
5 -0.57
6 -0.91
7 -0.73
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 1 6 10 11 12 14 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>
08B61E7A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9608

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18261972790305163723
11370993 144 18202011993341453601
11405975 8 18339075987193865481
11796584 16 18043530521131981398
13296908 3 18408885114302063357
13583140 156 18343011182069041973
14251757 17 18411419484293165891
14289901 80 17275095103312623893
17909252 39 18334022682939053659
17913733 40 17773868886645132680
18186145 218 18115305566678429461
20403669 9 18335427893870992027
20645477 70 17987500559674086701
20681651 13 16844713331677213669
21065201 7 18113329791638583049
21421861 104 14763799515959229518
221490 88 18410857637676593880
22943178 12 18410569561841908949
23559900 14 18334851676062005980
239999 70 18409167722849108920
3004659 81 16733263555941732899
3178227 256 18131353038249907728
4015057 19 17915152699537080805
5104073 3 18410287004491300793
7471813 234 14057262212846516668
7495541 125 18411698781789814520
9709674 26 18200306598797809997

> <PUBCHEM_SHAPE_MULTIPOLES>
433.78
11.65
3.05
2.03
14.7
0.03
-0.05
3.48
3.8
-0.03
0.56
-0.56
0.35
4.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.507

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
