5284421
 OpenBabel05082101313D

 55 54  0  0  0  0  0  0  0  0999 V2000
    3.8265   -0.1026    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -1.4670   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.4444   -2.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.0801   -2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.5440   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.2527   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.8750   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.6721   -1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.9535   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    1.8220    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    3.0194    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -3.0108   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.6916    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    4.2072    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -3.1738    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -2.0391    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -0.3587    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.4956    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.7121    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    3.9027   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.2557    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.3091   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4015   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.8734   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.0134   -3.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3140   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.4002   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.0361   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.1925   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    0.1170   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    1.8366   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -1.7434   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.8825   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.7195    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.2488   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.1377    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.4448    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    2.7110    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    3.3529    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -3.8915   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    0.4607    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.0480    3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    5.0370    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    4.5513    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -4.1835    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -1.1835    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -2.3666    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.3557    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.5154    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    3.4907   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    4.8197   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    3.1921   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.9145    3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.8719    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.8336    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284421

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 -0.29
13 0.14
15 -0.29
16 0.28
17 0.66
18 -0.29
19 -0.29
2 -0.57
21 0.28
40 0.15
45 0.15
48 0.15
49 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 10 11 13 14 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050A2450000001A

>  <PUBCHEM_MMFF94_ENERGY>
10.6569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15435383236702419109
11595378 159 17987530358526269222
12104220 1 18123476235891250996
12156800 1 16694080100821621093
12539773 59 18114188587223559979
13615921 28 17108240034446089332
14251757 17 15865180485158682839
14251764 3 17840882775717064257
14840074 17 16767581662938564896
15003188 3 9002801535428702961
15322687 12 9827914209385696658
18769570 83 18201725076709899871
23598288 3 17825704181236469569
238 59 15553051987458755720
3493558 16 14399803833573223238
35225 105 18267883708400633260
445580 2 17402352377163611686
4742675 86 13685429405352345450
539174 4 16157132665172958971

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
6.54
4.62
3.36
8.56
4.76
-0.57
-3.01
2.43
-6.08
0.43
0.39
-0.53
-1.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
781.693

>  <PUBCHEM_SHAPE_VOLUME>
262.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
