5510
 OpenBabel05082101303D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.8113    2.0301    2.2878 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.3688    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    1.2852   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.2778    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.0505   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.2172   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.6123    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5132    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.0751   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -2.1051   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.1600   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9349   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -1.3876    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    0.5541   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -0.7404   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.8508    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -1.8055   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -0.4759   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.8182   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -2.1622    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -1.8392   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -3.5265   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.2699    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.2980   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.4311   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.7911   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.6589    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.5872   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -0.5067   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -2.5990   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -0.2424    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.9424   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    1.1119   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.7908   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -3.0178    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -2.4428   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -3.6420   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -3.8738    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -4.1747   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5510

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.59
17 -0.15
18 -0.15
19 0.3
2 -0.23
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
35 0.15
36 0.15
6 0.12
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 4 5 13 15 20 21 rings
6 4 5 7 8 11 12 rings
6 6 9 10 14 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
000015860000003F

>  <PUBCHEM_MMFF94_ENERGY>
110.4102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12468647118268049404
10759866 29 18262807400901779476
11578080 2 18337654352824451072
12363563 72 17632854239502096113
12506688 2 18199467847440283097
12553582 1 18409720764307859419
12596599 1 18340218392480269142
12633257 1 18201167598112114955
12788726 201 17917446319014421145
12824470 246 18412548716688590873
13533116 47 17911513513796713071
13726171 33 17843433840368041032
14251757 5 18408328795556971062
14251764 30 17968670431523043571
14576447 43 18260269625407663006
14863182 85 16536787699942408263
14866123 147 18200319797664703961
15352361 1 18412261744143126766
15537594 2 18261970616433818355
18915474 69 18335423486701237806
19784866 240 18338239267002214292
20291156 8 18409445899185395678
20403669 9 18343021086089897527
20739085 24 13183017420053762834
20775530 9 18265329689076797447
21033648 29 15051745161691191721
21634736 98 18334016111997038994
23379529 103 18341059553446876686
23503958 8 18130792187992077650
235170 7 15430029968042608667
23559900 14 18342170106939516384
238 59 17022902350247525122
3004659 81 18334293162756638094
314173 41 18340208586758611492
339767 52 18410565163700406666
3737641 26 17830471818210499379
44062 13 18187921708259300029
463206 1 18334295396050338363
474144 1 17532632569098716874
602551 16 17987802895739204130

>  <PUBCHEM_SHAPE_MULTIPOLES>
445.75
10.35
3.26
1.47
1.19
1.32
-0.37
7.44
1.01
-1.37
-0.29
0.38
-0.87
-1.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
957.808

>  <PUBCHEM_SHAPE_VOLUME>
248.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
