845559
  -OEChem-04242420403D

 32 34  0     0  0  0  0  0  0999 V2000
    1.1470    1.7193   -1.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.5906    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -1.4839   -0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.8904   -1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -2.2825    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.2723    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    0.0770   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -1.9466    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -1.8107   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    0.5238    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    1.2892   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.7265    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    2.1044    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.1352    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.9297   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.7616    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    1.3731   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.3182    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    0.7491   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -2.1192    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.3359    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.6231    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -2.1006   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -2.7253   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2353    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.5917   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.3794    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    3.0454    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -1.5801    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    2.2036   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.8007    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0949   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 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
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
845559

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.26
6 -0.15
7 0.23
8 0.28
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000CE6F700000001

> <PUBCHEM_MMFF94_ENERGY>
45.2721

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18043818571798568138
11370993 144 15285632149680366424
11370993 70 17131832036674117438
11640471 11 18340770330095222233
12788726 201 18046897449228447762
13583140 156 16660644080885277922
14123260 362 18412831278291605186
15342168 16 18260556580419836541
18219364 16 17530681017694868367
192875 21 18339911727256571532
20300324 65 18059851804894349351
21475661 188 17098896033084650061
21864079 5 18335995241337908108
22749437 52 18337106869084114000
23402539 116 18342454842534577596
235170 7 15985104128432666772
23557571 272 17203609323966444911
23559900 14 17775567516694379898
27216 239 17603309258504897929
2838139 119 17534039901718016029
3268164 11 17703784846953467773
3472631 163 17846501387757446481
4028521 119 18131067117180276665
474 4 18261954046502881035
4921388 177 16415764145624338607
6328613 192 18335146410641762116
633830 44 18187370904832412386
6992083 37 18114184180760687278

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
8.87
2.32
1.39
6.86
0.38
0.03
-3.29
0.26
-1.23
0.06
-0.83
-0.22
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.817

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$