4053
 OpenBabel05082101303D

 37 37  0  0  1  0  0  0  0  0999 V2000
    4.6031    3.2685    0.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -1.0109    1.9999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    2.2310    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    0.9234   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.1299   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -0.6092    1.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.4003   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.2196    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -0.9302   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.2349   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.2139   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.0939    0.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3813    0.5244    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.5918   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.2576    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -1.8587   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.5959    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -2.0214    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.0440   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.4200   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -2.1460    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    1.9738   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.3125   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.8365   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.8676   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.2874    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.4482    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.3307   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.0334    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.7866   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    0.9703    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    1.5586    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -2.4904    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -2.8190    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -1.0445    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.3522    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.9578   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  1  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4053

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.37
11 0.37
12 0.33
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.29
18 0.29
19 0.66
2 -0.29
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
35 0.36
36 0.36
37 0.5
4 -0.57
5 -0.84
6 -0.99
7 0.1
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 3 4 19 anion
6 7 9 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00000FD500000041

>  <PUBCHEM_MMFF94_ENERGY>
61.3822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18187366489220540203
11543360 7 13326850041492723099
12403259 415 18409457976944850469
12507560 40 18259705609621941791
12644460 14 18408890659289134186
12670546 56 17895187801289468923
12892183 10 18040720302687215115
13583140 156 17967525787935289275
13675066 3 18040156214525229611
14178342 30 17678742477947494474
14251764 38 18339919303532240304
14252887 29 14273464677827754486
14289901 80 17458922542385722251
15239154 128 18411987978674832581
17349148 13 18130786707455837967
18186145 218 17203612592346834443
193927 3 10737549614855704688
20645477 56 18336829796269520909
20645477 70 18343029873788118534
20715895 44 18196931063730697801
21065199 12 18186525427223680531
21452121 103 18413106187023098824
22950370 63 8430309173617959629
23559900 14 17846504716778717254
268830 7 18410289198976774229
34934 24 18199470033747363788
4340502 62 17896042203323277938
5104073 3 18261117357156846897
633830 44 17703247134417743053
7364860 26 18271812337357803094
90127 26 18336840735556368539
9841814 1 18188205404362057970

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.05
10.76
2.63
1.25
4.9
1.51
-0.35
5.23
-2.5
-2.88
0.01
-0.35
-0.36
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.943

>  <PUBCHEM_SHAPE_VOLUME>
223.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
