57119353
  -OEChem-04242417033D

 65 67  0     1  0  0  0  0  0999 V2000
    6.9948    4.1206    0.9630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -4.4932   -0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -5.3755    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    2.1111    0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    0.4886   -1.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.8765   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.9425    0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    2.1986   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    1.8839   -1.5312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2327    1.9696   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.3540   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.1751   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.6928    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847    2.9301    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.0093   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.3680   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464    0.4139    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    2.5681   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.8003    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -2.2739   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.3491    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -3.1537    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.6207   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -4.0608    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    1.2613    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    1.0155    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.3911   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.8996    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    3.2753   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    3.0296    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -4.6934    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -6.2131   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    1.5788   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    3.2443   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    2.5280   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    0.9179    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.5658    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    3.4215   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    1.8106   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.1539   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    1.5408   -3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.0022   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.2197   -3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    0.2940    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876    0.1006    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    2.8630    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    3.9894    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676   -0.6672    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825    0.7607    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    0.8663    3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407    3.2646    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0230    1.5693    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    2.6657   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.9649   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -3.5161    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.1496    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.6058   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    1.6970    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    4.1508   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -5.0911    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.7555    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -5.4194    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -7.2294   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -5.8725   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -6.2273   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57119353

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
81
146
161
78
65
24
2
47
32
101
175
66
43
127
36
160
141
117
166
143
151
116
123
34
132
51
87
139
128
3
97
37
145
40
134
46
122
52
17
25
21
4
10
142
41
5
73
42
76
138
48
136
80
53
11
9
26
99
100
63
102
148
91
59
85
38
74
90
89
86
56
33
19
120
88
179
167
162
82
50
83
115
172
71
30
157
98
140
150
15
6
109
57
159
27
164
124
105
79
156
70
49
54
152
169
137
171
111
108
170
133
126
92
158
165
110
23
16
135
107
13
173
29
121
114
176
118
154
168
39
12
55
125
35
147
119
77
144
31
129
95
153
104
18
60
62
93
7
177
113
14
44
112
130
68
28
67
94
72
131
69
178
103
45
149
84
163
174
20
61
96
106
58
22
64
8
155

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
11 0.27
13 0.27
14 0.27
15 0.41
19 0.31
2 -0.36
20 -0.15
21 0.62
22 -0.15
23 0.08
24 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.18
31 0.28
32 0.28
4 -0.81
40 0.4
5 -0.87
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
7 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
3 5 6 15 cation
3 6 7 21 cation
6 16 19 20 22 23 24 rings
6 25 26 27 28 29 30 rings
6 6 7 15 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0367927900000001

> <PUBCHEM_MMFF94_ENERGY>
109.3237

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.854

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17174370135961474156
10985338 15 18337121128792327356
11070050 100 18272642424732345313
11115154 58 17194573709662496391
11136131 41 18333725806462943747
11227688 84 16969687899215146543
12788726 201 17684938290478541220
13383665 225 18045515363913550276
13955234 65 18194399996157144928
14150022 121 17618492625401768832
14294032 229 18189335830711243892
14363568 33 17978220570304240390
14415360 78 18196632185494308349
14565420 104 18341328903430054793
14790565 3 18338236071567736253
15338160 23 18122904502081226520
15420108 30 18336824290121661866
16114785 44 18198337566434845766
16126227 98 18267584787752790616
17913733 40 18411416177036706217
19319366 153 18272078358140524717
1979834 28 18187656751959568005
20771845 65 16607720485027491234
21049683 271 17903084335298135254
21133410 38 18343301449698875975
21304303 172 17906732857822280182
23522609 53 17534346927919770580
23572383 38 17968670311643494305
23845131 108 18410568505100463057
249999 5 18267867185734993203
255183 313 18262514917829436876
3178227 256 18266177228269182250
4403749 210 18336541741841392649
5309563 4 17473541348715818479
6523845 18 18336274448946713004
6691757 9 18050814936902729672
6698420 124 18343582971720091872
7399639 24 18188768345119364133
9658208 31 18340217374852796620
9896288 288 18119811563108911970

> <PUBCHEM_SHAPE_MULTIPOLES>
628.75
15.45
8.42
1.63
12.05
16.02
-0.33
-28.69
10.01
-2.36
0.01
1.2
-1.34
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1314.904

> <PUBCHEM_SHAPE_VOLUME>
360.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$