66525149
  -OEChem-04252422373D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.5127    3.0831   -0.1721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2410    1.0260   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -2.8524   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.0771   -0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -2.1667    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.5402   -0.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1304    0.0097    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.1555   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    0.3794   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.6213    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.5598   -0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5647    0.4606    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.0024   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.0094   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.9879    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    1.2678   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -0.7661    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    1.5191    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    0.5110    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    1.6167   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -1.0827    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.2383    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.2259   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.2332   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.6765   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.8445   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    1.6896    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    0.1597    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.5594   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.0848   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.5942    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.9835    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -3.0212    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    2.0381   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -1.5450    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.7165    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66525149

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
11 0.47
12 0.28
13 -0.14
14 0.57
15 0.12
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.56
3 -0.57
30 0.36
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.9
5 -0.55
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
5 5 11 13 14 15 rings
6 13 15 16 17 18 19 rings
6 2 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F717DD00000001

> <PUBCHEM_MMFF94_ENERGY>
40.892

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17560795571822434572
10912923 1 17530965821614163660
11045515 52 11815900054370045939
11552529 35 16879928575337166890
12107183 9 17754162094732078256
12236239 1 17603867831833871100
12390115 104 18270415892728356417
12403259 415 18270411494354388535
12500047 106 18272930561746715398
12596602 18 17313388971256471632
12670546 177 11600006556946649682
12788726 201 17536333761582272330
12969540 114 17131828755129257125
13140716 1 18046923846639844995
13540713 4 18119828919540720215
13544653 18 13190341266125390902
13740256 8 9078819793297483629
14251732 14 8862649266173379848
14341114 328 17458065962661232560
14420673 8 18116429233624726490
15042514 8 18120944055822266827
15375358 24 17775004613595208484
17980427 23 17967538969696518573
1813 80 15791735165986978870
18186145 218 17489590069104687346
19078846 21 18260543455237501036
193927 3 11746943057404778857
19784866 170 18335989670786307381
19862831 5 12679466386956333718
200 152 14273729685488012167
20300324 65 10519992573161124262
20432913 95 15068339020994431496
20645477 56 18130791191248551806
20645477 70 16415211057279638084
21033648 29 18130779066767249072
21065198 48 17894628149712552160
212916 134 18341602716200504922
23402539 116 18343295989750470373
23559900 14 18201168676465333534
2838139 119 17488737857626162609
2916195 48 18059850679650094576
314173 85 11458423522658978999
4028521 119 17704071780738867536
495365 180 17489864908879457798
5104073 3 18190752934006238155
5352402 22 14779264185674078008
5385378 56 18198634245870052195
573450 72 18187078490315191714
7226269 152 17988920068341274856
7808743 9 18338802346353306812
90316 7 17167864128170562653
9862522 239 18261662693375365093
9981440 41 18335705997166195315

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
11.86
2.35
1.14
9.41
0.24
-0.2
-7.22
-2.65
-3.28
0.2
1.14
-0.1
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.05

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$