86173
 OpenBabel05082101313D

 44 47  0  0  1  0  0  0  0  0999 V2000
    1.0816    1.8186   -2.0972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    1.2493    1.0290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.2313   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    2.0486    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -1.4251   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434   -1.3631    0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.5585    1.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -2.7208   -0.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.8708    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098    2.6325   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1665   -0.1479    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    3.1380    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.2722    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    2.8338    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.6492   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.6771    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.0794   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -1.2468    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.8686   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -1.4542   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -3.3538    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -0.7942   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.3575    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265   -0.6173   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2777    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838    0.0181   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    0.4656    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    3.1188   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.3985    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    0.2621    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    4.0250    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    3.3792   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    2.3480   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    3.8981    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    2.3883    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -0.9832    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    0.3676   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.9920    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.6391   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -4.4285    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -0.5004    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.9649   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426    0.6167    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    0.1576   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  1  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86173

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.26
12 0.28
13 -0.14
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.18
20 0.04
21 0.37
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.56
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.17
6 0.31
7 -0.71
8 -0.57
9 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 8 20 cation
3 7 8 21 cation
5 3 4 9 10 12 rings
5 6 7 8 20 21 rings
6 13 15 16 17 18 19 rings
6 22 23 24 25 26 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001509D000000B8

>  <PUBCHEM_MMFF94_ENERGY>
96.8002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
48.481

>  <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18059566954827855253
10763959 59 18263075536142975005
10906281 52 17677901312934502548
11370993 144 18334296470551219627
11405975 8 18412544327807124667
11475781 23 14404628633078274627
12107183 9 18200314291237321747
12166972 35 18410295801043160793
12236239 1 18342175571155567119
12596602 18 18335424591235736209
12616971 3 18201998812139439375
12670546 56 17917702496580750667
12778500 126 18342183236791592713
12788726 201 17346615066192236265
13533116 47 18412542120109103211
13583140 156 18127135392849405747
13675066 3 17894627089298663671
13785724 45 17912373030261027486
13878862 14 18267000848430967341
14022347 108 16660642946860943540
14341114 176 18041002830516358601
14739800 52 17559943475822542353
14790565 3 17829614216231389748
15081414 286 18041276646902184605
15238133 3 17847057804806543641
15664445 248 16370734746568022902
1577012 14 18131633396688218709
17349148 13 16271930411071592291
17818456 19 17703510991491528419
17844677 252 18260261920099203645
17980427 26 17699543034748398524
1813 80 18199188391198805134
18681886 176 15840993407117777560
20832881 197 18262237694706825698
21033648 29 17240755178219078309
21033650 10 15482130326825260435
21315759 148 17967825980817332915
21421861 104 18409160009509916608
21424621 283 17911797187659964880
22182313 1 17532069679263404485
23081809 10 17989484131076015807
23559900 14 18187652435142336734
3004659 81 17846501404783892691
3411729 13 18410857707008071860
345986 75 18126555726477327450
3680242 22 18130797733275307857
394071 54 18114179765286711973
495365 180 18268701878590973106
5104073 3 18260828245992131923
57724786 102 18408608076169039549
633830 44 18335412487496227707
6823239 73 16805611377524363393
70251023 43 18050012095682875138
8272917 22 18412543249695986662
8509985 295 17775282742544488899
90127 26 17967525758287288717
9841814 1 18261099743654390290

>  <PUBCHEM_SHAPE_MULTIPOLES>
526.84
14.09
3.19
1.51
25.37
0
-0.25
-2.09
2.36
-6.95
0.07
0.37
-0.22
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1140.914

>  <PUBCHEM_SHAPE_VOLUME>
291.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
