6422843
 OpenBabel05082101313D

 45 47  0  0  0  0  0  0  0  0999 V2000
    7.3330    0.4623    0.7906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.3666   -1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.2278   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -1.4605    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.2441    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.0369   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.0119   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.2414   -1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.6270   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.1200    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    1.0516   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    2.7123   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.6538    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.9100   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.6831   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    3.2684    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    2.7392    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -2.1652   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.1030   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -1.5185    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.5020   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.9145    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.1634    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.8570   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.0243    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    0.4437   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -2.4385    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    1.3523   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.4151   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    3.1366   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.2836    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    4.1143    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    3.1765    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -2.9273    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.8246   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.4528    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.1791   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -1.8214    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.7857   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.2281   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    1.3568   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.7244   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -1.9936    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -3.2960    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -2.7792    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6422843

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
191
46
16
3
175
157
150
50
45
84
25
184
181
189
182
132
149
93
135
103
137
73
155
95
89
88
193
39
86
64
111
17
113
55
102
57
186
153
72
15
128
19
87
96
144
9
62
13
30
6
52
106
172
118
173
35
104
90
85
38
194
179
83
169
49
94
29
145
114
58
65
80
174
26
36
183
24
22
98
188
120
147
134
142
77
34
41
125
162
61
165
60
108
127
76
151
43
31
123
187
97
159
168
110
117
20
2
47
79
130
139
63
78
167
69
140
11
158
109
148
161
121
75
156
112
178
190
136
10
37
116
166
59
99
170
124
164
56
133
14
42
28
185
131
146
21
152
177
126
138
141
7
48
163
100
180
143
18
91
192
107
82
71
176
68
12
122
66
51
53
67
8
154
81
160
171
23
92
32
101
54
40
74
44
33
129
5
115
70
27
119
4
105

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.12
11 0.42
12 -0.15
13 -0.15
14 0.35
15 -0.02
16 -0.15
17 -0.15
18 -0.3
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.78
23 -0.15
24 -0.15
25 0.18
26 0.28
27 0.28
3 -0.32
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
5 -0.57
6 0.59
7 -0.14
8 -0.71
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 6 8 14 18 19 rings
6 15 20 21 23 24 25 rings
6 9 10 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
0062013B0000002E

>  <PUBCHEM_MMFF94_ENERGY>
104.0083

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114732837970471288
10165383 225 15482674575942136711
10670039 82 18270973354225146812
10906281 52 18129672877045680029
1100329 8 18126008401794055391
12596602 18 17967807250586267810
12633257 1 18044668494465998752
13224815 77 18200870665611403164
14068700 675 17558253591677422495
14142880 1 18200595770155857489
14787075 74 18263651834211167255
15880784 105 17385443215794655090
15927050 60 17406280309238729100
20600515 1 18041859366943198271
20775530 9 12688811166520348760
21069387 34 14924240347073213919
21756936 100 18059851741239843218
23419403 2 18263074582586128701
23559900 14 17821720641797549404
3027735 51 12180384834672524182
392239 28 18340779220419211826
4015057 19 14201690792033370310
469060 322 17775277270555784419
5104073 3 18267581317745464570
57527295 17 18124566771105775373

>  <PUBCHEM_SHAPE_MULTIPOLES>
519.1
12.28
2.94
1.79
17.46
1.36
-0.06
-3.46
3.88
-2.27
1.26
-1.92
0.19
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1116.068

>  <PUBCHEM_SHAPE_VOLUME>
288

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
