146152603
  -OEChem-06142410153D

 38 39  0     0  0  0  0  0  0999 V2000
   -6.1727   -1.0146   -1.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -1.6114    1.0834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    2.4238    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.1286   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.4799   -0.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.5800    1.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -1.2633    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.1680   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    1.1989   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.3683   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.3824    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    1.7607    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -1.0169    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.9477    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    1.9419    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.4853   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -0.7534    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.6432    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -0.7807   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -0.8927   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    1.5699   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    1.2318    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    1.9942   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.8945   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8575    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.8162    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.3746    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -2.0539   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.9526    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    2.1149   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    2.9037    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.3417   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    0.3959   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.9221   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    0.2689    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -1.5234    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    0.2204    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -0.9921   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  3  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152603

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.21
11 0.23
12 0.58
13 0.27
14 0.09
15 0.3
16 0.09
17 0.68
18 0.2
19 -0.2
2 -0.34
20 -0.18
3 -0.57
34 0.37
38 0.18
4 -0.69
5 -0.73
6 -0.21
7 -0.21
8 0.05
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 5 donor
4 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
08B61C9B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 11458432357886832502
11961588 58 15068628218591469640
12166972 35 17822014216113819116
12553582 1 18269536325879702583
12592606 108 18342173397949932671
12596602 18 17131548453290515827
12633257 1 15195277651358677201
12760667 363 18341893004919488293
13402501 40 18260548956848098899
13464513 79 18411696595519604898
13631057 29 18409728426603407544
13673619 4 18202282498607972512
14123256 34 18409453604620780659
14350574 20 18409730664465822600
14576447 43 18260263019557986360
14767858 380 18114189631643865846
14931854 50 18041273292590813003
15188451 53 16271351042027774983
15238133 3 12967127250708314208
15375462 189 18342730862649699121
15537594 2 18411692193004677023
193927 3 18410295813389791013
19784866 240 18409171021542553053
21054139 6 18113620058650641074
21150785 3 18040440993270677590
21267235 1 18411422821102790375
21521721 280 18060136587797601586
21774942 28 13118546425544889238
2215653 11 18187914111237697815
2297311 6 18201721726107738900
23035841 295 18412545401342986462
23559900 14 18042963362823013445
2767999 5 8790886280663288911
2838139 119 10231751176302887307
2871803 45 18187356636544496513
3004659 81 18040147440149728013
351380 3 18413102870680722391
3737641 26 17987806181094299646
4325135 7 17967254187294393542
465052 167 18340492278608555087
5104073 3 18271515408429541464
5207 217 17821733840891335342
57724786 102 13398046739844207314
59755656 215 18410014321392285182
59755656 520 8070026640493180104
8863177 126 18116156756546075947
9862886 166 17095251344683950858

> <PUBCHEM_SHAPE_MULTIPOLES>
371.25
16.46
2.01
1.02
4.7
0.89
0.05
-11.2
-2.4
-0.95
0.36
0.04
-0.06
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.402

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
