249494
 OpenBabel05082101313D

 34 33  0  0  1  0  0  0  0  0999 V2000
    1.6763   -0.3925    1.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.8513   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.5849    0.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7091    0.7309    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    1.1067   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.3011   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.0326    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.6194   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.8674   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -1.0895   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    0.2751    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -1.9461    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    0.4391    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.1248    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    1.5634    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.0658   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    0.3875   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.0940    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.6667   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.6980   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.4449   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    2.7429    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    1.8129    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.0300   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -0.8840   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.0439   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.2542   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.5889   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.0500    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.6308    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -2.1765    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -2.7578   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.2927    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.7051    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
249494

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
12 0.28
2 -0.68
33 0.4
34 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 9 hydrophobe
3 7 10 11 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0003CE9600000073

>  <PUBCHEM_MMFF94_ENERGY>
34.5852

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

>  <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18413388722255364448
12500047 106 18342732975256761024
12716758 59 18271808978070859265
12932764 1 17894348860747906276
14325111 11 18412546478978799076
14577589 140 18260553277384426329
14993402 34 18334009471703455333
15775835 57 18113617846077630936
16945 1 18339088188725967621
17990270 104 18341337768247289334
20201158 50 18273215321814179814
20871998 184 18201161056660697567
21501502 16 18265057001460528900
23235685 24 18343016653651687436
23380061 330 18334853943972971586
23402539 116 18342447124489234317
23552423 10 17971193866094516101
23559900 14 18201719501857939946
2748010 2 18268724830632770663
3248919 1 18202565059794606028
75552 356 18411417345040534982

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.29
1.93
0.92
1.68
0.44
-0.03
-0.37
-0.17
-1.39
0.19
0.3
0.03
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.779

>  <PUBCHEM_SHAPE_VOLUME>
148.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
