5152762
  -OEChem-06202408573D

 42 42  0     0  0  0  0  0  0999 V2000
   -0.9926   -4.1073    1.4758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    0.9561    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    2.1010    1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -2.4704   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -0.5428   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.7166   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.5215    1.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.7204   -1.8601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    0.1254   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.0945    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.8989   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.0237   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.6370   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    1.5767   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.5281   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.8855    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    1.4861    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.8531    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    2.2832   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -0.6053   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.4786    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    0.7989   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.6265   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.2258    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.6809    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    1.5670   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.6224   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.3016   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.8288   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.4397    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.4731   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    2.0717    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989    1.5753    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339    2.7612   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    3.0575    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.9033   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -1.2156   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    0.3065   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882   -1.4536   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.7363   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.5813    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.8873    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5152762

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
163
33
175
111
48
5
162
105
20
139
84
17
54
40
34
82
158
168
119
53
52
26
98
155
157
161
144
7
72
2
9
47
125
101
133
165
160
46
190
145
182
106
36
21
64
149
174
167
76
189
166
100
94
152
61
177
140
104
11
24
130
30
8
129
109
150
134
79
45
37
35
185
171
85
103
141
58
43
42
184
131
154
156
142
59
28
29
93
121
49
75
19
186
169
117
183
63
136
179
73
118
112
170
71
143
31
86
88
159
188
124
114
126
13
68
181
6
146
55
172
178
116
123
135
18
66
4
25
78
151
22
110
173
127
187
50
27
62
16
115
3
38
99
39
69
138
15
56
51
89
108
83
113
176
128
44
81
90
96
102
57
92
10
67
14
32
65
23
132
91
120
137
164
107
148
122
70
147
180
87
77
97
153
41
80
74
60
95
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.12
12 0.21
13 0.3
16 0.62
17 0.69
18 0.57
2 -0.57
21 0.35
3 -0.57
32 0.37
36 0.4
37 0.4
4 -0.57
5 -0.47
6 -0.47
7 -0.49
8 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 cation
1 8 donor
6 6 7 10 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
004E9FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
62.2249

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18262522481699297293
107951 10 18334580126786527615
10906281 52 17773898448931579444
11315181 36 18201730544403481190
11578080 2 18337677545932270660
12500047 106 18334294292549399342
12532896 13 18337378422939461475
12549972 3 18200308948070853914
12592029 89 17896880945890364155
12895836 83 17967541181145856740
13294875 104 18055320631972493473
13464514 151 18200589199092686917
16945 1 17846507997384391432
18186145 218 18341600512993383101
19010151 120 15410895162788936460
19049666 15 18269831093938462970
192875 21 16630524029495205184
200 152 16343702110331958764
20645477 70 17274825804631313044
21756936 100 16008751320710964740
22112679 90 16662027318115898348
23402539 116 16845011199790218957
23493267 7 18195230325263438576
23526113 38 17844514703283747361
23557571 272 17829595511542423637
23559900 14 18272647966005041024
25 1 18272083856136078405
2748010 2 17773884288292535824
3009799 131 17774996848357991844
3729539 64 18047758100602578254
3759504 43 18186807967526321187
458136 41 18116708522441061551
57210444 14 18408603651867356655
59755656 520 18410009906449995103
633830 44 18270662230488012981
6442390 28 18335136510430713523
81228 2 17901656387378613799
9981440 41 16767284760101859920

> <PUBCHEM_SHAPE_MULTIPOLES>
396.51
8.56
3.27
1.7
1.8
4.61
-0.37
-5.62
4.34
-2.79
-1.56
0.64
-0.38
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.671

> <PUBCHEM_SHAPE_VOLUME>
235.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
