23173
 OpenBabel05082101303D

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.9708    2.9415    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -1.2150    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -2.4897   -1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.0252   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.2839   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.1743    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -2.3407    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    2.4489   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.9304    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.5129   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.4495    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.8620    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -2.5947    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    1.8479    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.6777    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.6124    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -0.6473   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -2.1013   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -0.2274   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    0.2439   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -1.7646   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.0235    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    1.3712    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.9412    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -2.6613   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -3.2212    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    2.5367   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    3.3198    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.7922    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -1.1550    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5783   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.2863   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.9341    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.7073    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    3.8528    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.1561    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -3.2549   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -3.2088    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    2.6995    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    2.1262   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.9697   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.3128    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    0.8487    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.4232    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.4156   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.3904   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  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  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23173

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
12 0.28
13 0.06
15 0.28
17 0.28
18 0.66
2 -0.43
3 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00005A8500000064

>  <PUBCHEM_MMFF94_ENERGY>
23.7158

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410012181981106948
10759866 29 17895195562780786364
108634 29 18337394838019883726
11615756 56 18337109089271132106
12038231 1 18265894657553499949
12539773 59 16476866454869323487
12596599 1 17772760376807565757
13122387 1 17906169547133517901
13402501 40 18337106864672978705
14123250 116 18056202362719838385
1420 336 17978794510619776083
14251705 54 18411418423024799701
14251745 187 18411129260009052736
14363568 33 17253177700164147040
14931854 50 18192989318665456909
15006816 218 18194119840220775241
17093844 170 18338226085937798984
19930381 70 17545877591509925423
20765182 40 18410846643478246752
20905425 154 18410007740984533071
21141583 151 17980762632064785207
21249577 43 18337389443298015952
21634736 98 17836364844005139342
23590187 86 18409728490795619970
238 59 18053638520615236565
3014063 31 18410007775798030045
526903 126 18264205816589028369
539174 4 17620796033277790779
58250162 1 17040061049300651362
9709674 26 18340206297720390996

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.79
4.37
1.01
0.82
1.13
-0.09
-0.19
-0.54
-0.59
-0.11
-0.07
-0.38
1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
665.668

>  <PUBCHEM_SHAPE_VOLUME>
216.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
