1615097
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.1533   -0.5845    0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.4165   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.2884    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -1.8697   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.1654    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -0.4572   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.9640   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.1962    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.0939   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -1.2682    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.4954   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.7682    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    1.0379    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    2.0033   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.6836    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -2.7561   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.2557   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.4287   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.1377   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -1.5394   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -0.4446    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.7693    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    2.0001   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.5634   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.2727    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.5465    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -1.1053    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.3020    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.1182    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    1.6530    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    1.5711    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.6465    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    2.5672   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    1.8024   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1615097

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
18 0.15
2 -0.56
28 0.15
3 0.7
4 0.14
5 -0.28
6 -0.29
7 0.14
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 12 13 14 hydrophobe
4 4 5 7 11 hydrophobe
5 1 2 3 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0018A4F900000005

>  <PUBCHEM_MMFF94_ENERGY>
18.8406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 17560807606321012551
11769659 78 9151174250858170799
12491281 212 18410290349848616038
14123260 362 18335145340139669340
15309172 13 16877655773027888867
15775835 57 18412265021503685049
1741750 31 17989208140092371831
17834072 14 15339114663182720626
17834072 32 18411134706365720261
18186145 218 18130512928865271726
19107657 9 18202004304843591273
20112054 13 17313379011432715639
201361 129 18042116574937903018
20621476 66 18271816704838785808
20645477 56 18060137686460026394
20653085 51 18341619242997490751
20671657 53 10375860884068993259
20711983 171 18272368693618351822
20871999 31 12319456550628061947
21524375 3 18342452634615640287
21652331 79 18334013904152195109
22485316 2 9727641596010220718
22926399 65 17418372484860123699
23402539 116 13973692728250886858
23557571 272 17131829923449967335
23559900 14 17203605996084222050
305870 269 18335696079601664879
58143232 49 11097864003383537225
6430166 295 18341609304727699108
81228 2 16011851007040349130
9882013 296 14707214322239633416

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.31
1.83
1.22
2.91
0.12
0.2
4.4
0.91
-1.03
-0.31
-0.58
-0.2
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.29

>  <PUBCHEM_SHAPE_VOLUME>
168.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
