146149832
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
   -4.9882   -1.1397   -0.4720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.0910    2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    3.1353   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.3962   -1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.3585   -1.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    1.1359    1.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.2639   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.9128   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -1.6768    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.3290   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -0.4677    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    0.4564   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.7903    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -0.3698   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.6592    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    1.0884    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    0.4030   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    2.3655    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    2.1962   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -1.1290   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    1.0316   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.8636   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -3.2495   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -3.0266   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -3.8500   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    4.5090   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -1.3128    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -0.7122    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.8059   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    1.3644    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    1.6509    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.6380    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -1.2765   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.7028    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.7413    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    3.2792    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    1.5895   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -3.8752   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -3.4446    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -4.9284   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    5.1285   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    4.6894    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    4.7837   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149832

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.71
16 -0.24
17 -0.2
18 -0.15
19 0.35
2 -0.57
20 0.29
21 -0.18
22 0.18
23 -0.15
24 0.16
25 -0.15
26 0.28
3 -0.34
35 0.37
36 0.15
37 0.18
38 0.15
39 0.15
4 -0.21
40 0.15
5 -0.21
6 -0.73
7 0.59
8 -0.71
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 21 hydrophobe
1 6 donor
1 9 acceptor
5 7 8 16 18 19 rings
6 9 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B611C800000001

> <PUBCHEM_MMFF94_ENERGY>
61.9375

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270687459505808801
10290309 65 18201446830969088198
10366900 7 17274816901390753696
10411042 1 18049725423637467735
107951 10 18270113497018350637
11315181 36 17822577209222498590
11370993 70 18267021652582019014
12107183 9 17973151839144085658
12173636 292 18265597824216967645
12236239 1 17530956977843945666
12788726 201 18261386780402687627
12895836 83 18263363607482888516
12895837 130 18113913658362701020
13402501 40 18060139889762912334
13544592 145 18130500950781809915
13617811 41 18334848399925125757
13631057 29 18271247239504326958
13690498 29 18341611585403072590
13726171 33 18340494382773687680
13944108 23 17037243005468871444
14040221 97 17484507191066514080
14713325 29 18261681389637023291
15324884 4 17558522915674155312
15439362 3 17688870839369806013
15463212 79 18186798054630948210
15664445 248 17544762691093494853
16752209 62 18336811040611569371
20511986 3 17749376049903438696
20693207 138 18059570351450660264
21033650 10 18260841375574935770
22182313 1 17774143743325101520
22393880 68 18412541029451251776
22907989 373 18262786454652232101
23559900 14 18272645796777492480
255183 451 17693372648281261535
484985 159 16845861199909576639
5283173 99 18411417311313955344
531348 171 18335143047339458554
57527295 17 16987425422430414101
7808743 9 18335419015561622676
9862886 166 18343303704055292878

> <PUBCHEM_SHAPE_MULTIPOLES>
495.31
13.23
4.24
1.36
30.34
1.25
0.72
2.52
-5.81
-8.94
-1.26
0.54
0.38
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.378

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
