146152599
  -OEChem-06142410153D

 37 38  0     1  0  0  0  0  0999 V2000
    2.4551    1.8910    2.9238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    3.2661   -2.2913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -2.3927   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.3304    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.7746    1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.6871    0.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.8606   -0.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.1336    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.6068    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    0.3170   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.3380   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    0.3545    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.4029   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.7319   -0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230   -0.2729   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.8351   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.7085   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.0927    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.4397    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    2.0553   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.4210    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971    1.2270   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -2.0477    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -1.7805    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.3366   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.3172   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -2.2069   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -3.4109   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    1.0070    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.6436    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.0987   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.8474   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.4236   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.6711    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -3.2985   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    3.4716    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    1.5746   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  3  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152599

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.3
12 0.2
13 0.57
14 0.48
15 -0.14
16 -0.2
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.18
21 -0.15
22 -0.18
3 -0.68
31 0.37
33 0.15
34 0.15
35 0.4
36 0.15
37 0.18
4 -0.57
5 -0.21
6 -0.21
7 -0.73
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 7 donor
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61C9700000001

> <PUBCHEM_MMFF94_ENERGY>
27.0113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18198916987640588177
10675989 125 18272366499402767401
11640471 11 17246383779683425412
12011746 2 18337962173071773406
12166972 35 18270120080612702475
12633257 1 17385989706990286537
13132413 78 18342748386517284486
13583140 156 17895490124412442355
13965767 371 17970613302586306948
13994607 96 15656649489610761180
14386348 128 17984446253926992826
14468879 13 18042134317875116185
16752209 62 17980764066615484703
17492 54 18264791899437078190
17980427 23 17558232550236856766
18681886 176 17774431664642177519
192875 21 18129383709038451323
20369508 70 17846210025591316945
20715895 44 18335693915370489133
21756936 100 16159077856547880516
23419403 2 17767653120154574704
23559900 14 18410294696555979715
238 59 18130521806625923970
3797600 57 16741432029545415234
43658 37 18200867465744658115
44317340 157 18339917122911947173
474 4 18408045113098289591
484989 97 18342182189384503735
495365 180 18342731919063662179
57483677 104 18272370866835075234
633830 44 17894628163177618057
9999458 23 18114468889610817358

> <PUBCHEM_SHAPE_MULTIPOLES>
429.81
9.6
3.6
1.89
20.53
1.34
0.77
-6.22
-2.1
-3.34
-1.1
-2.08
-1.73
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.745

> <PUBCHEM_SHAPE_VOLUME>
251.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
