8347
 OpenBabel05082101303D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -3.0288    0.2658   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.7644   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.3244    1.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9986    1.5394    0.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5436   -0.5049    1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0800   -0.4357    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.0449   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -0.1863    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.7283   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    2.3332    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.4221   -0.8544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5361   -1.8422    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    1.8396   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.9888   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    3.8296    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -2.2112   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.7223   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.9730   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -1.2418    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.6960    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.2315    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.0645    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.4909    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0145    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    1.8123   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.8180   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.7050   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -0.8551   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.3042   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -1.7084    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -2.2727    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -2.5777    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    2.5652   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    4.1102    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    4.3821   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    4.1614   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -3.1135   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -2.2502   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -2.2444    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.6204   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.5612   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.1848   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -0.5154    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.1950    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -2.2447    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.42
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
18 0.66
19 0.06
2 -0.57
33 0.15
4 0.14
6 0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 16 17 hydrophobe
5 3 4 6 7 8 rings
7 3 4 5 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000209B0000006B

>  <PUBCHEM_MMFF94_ENERGY>
55.1698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.415

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17755576049716843570
10906281 52 18191308384615139416
11086676 242 13758070796998944010
11543360 7 15285356236786602299
11578080 2 17632285740704364360
12553582 1 18412257341928294575
12596599 1 18268135643183301075
12617007 42 18340488958076673733
12714826 92 17774158981599970524
12788726 201 18266477416160113940
13764800 53 11459011770307234430
14115302 16 17313095380630439770
14251764 30 18334870432585348363
14252887 29 18270109235830608985
14817 1 13156929659247622112
15279307 12 17541096463753981696
15848702 105 15213586761744308467
15906896 17 17904223446028494896
16945 1 18052245211771040072
17349148 13 17822850876006908314
1813 80 18272098205336737365
18186145 218 17676479566847361327
18915476 22 17833849526198753585
20339313 130 18341894142637506705
20645476 183 17541089875131874301
20645477 70 18049701195794574823
20871998 22 18341885320516536161
20871999 31 18334299729793386412
21330990 113 17772771372129610845
21524375 3 11746929906404705700
22802520 49 18117280474039313051
22907989 373 17827398490111072614
23382010 3 17167864200731052370
23402539 116 18187644648762274294
23419403 2 17463446001862878401
23526113 38 18261390117270334584
23557571 272 18268973358999717472
23558518 356 18264494992611633320
23559900 14 17552905241034545418
2748010 2 18194371516461724341
3323516 105 18187646959354634819
484985 159 16410722683048153006
5262128 65 18340762758010064917
56616090 284 18260841379580311130
633830 44 18187355580446804503
7364860 26 18053093214335277865
81228 2 18336551521344516128
84936 31 17628630048988212248
8509985 295 15698008465782468571

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.67
2.93
1.61
1.23
2.77
-0.1
-5.6
2.87
0.29
-0.29
-0.51
-0.71
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.423

>  <PUBCHEM_SHAPE_VOLUME>
219.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
