2682
 OpenBabel05082101303D

 51 50  0  0  0  0  0  0  0  0999 V2000
    4.5576   -3.0266    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.3201    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    2.8297    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.8753    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    2.0535    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.3871   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    2.0536   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2636   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    1.2209   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.7583   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.2834   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.6605   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.0749   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.7133    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -2.5532    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.1113    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951   -3.3389   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    2.4272   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    2.9920    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    2.7789    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    3.8877    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    0.2009    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.7815    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    2.4866    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.0250    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.6501   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    0.3854   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    3.0893   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    1.6787   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    2.2811   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    1.3546    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    1.6159    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255    1.3739   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.7689   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.4380   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -0.4513    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.6730   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.9665   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.3800   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -0.9718   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -0.6552    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.0081    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.4290    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -2.9841   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -2.6564    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -2.4496    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -2.1140    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0550   -2.9534    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921   -3.2824   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -4.3929    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -3.8998    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2682

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
48
30
20
17
19
14
6
40
49
13
41
37
28
23
32
31
45
10
33
8
7
50
5
38
12
35
47
15
11
3
22
36
34
18
43
2
52
46
29
24
21
25
51
39
26
44
9
16
27
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
16 0.28
51 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00000A7A00000030

>  <PUBCHEM_MMFF94_ENERGY>
4.1813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18267866086376625660
11809386 21 18408602548619632001
12839892 36 18057599863758310774
13955234 65 17625260093632198905
14211702 104 18341898437805834718
14216079 64 18269556199759348887
14251751 18 18411696582233724394
14251764 30 18337106886575434039
14866123 147 18341901775738644249
20621476 78 18114457860561705242
20621476 91 18271799125420949424
20645477 70 16879091671744082392
20843269 155 18411697686188460818
21054139 6 18259704489215856306
21585481 104 16950274110265865903
21728266 224 18340204081633635424
2748736 6 8934735353114396543
2838139 119 11098131227706355917
316301 35 18269833271586926889
329604 57 18410577309546004135
439807 62 18334296500690317895
5104073 3 17988927777359535641
59682541 52 15358240641782500099
7062679 13 18339643438283081575
7062679 6 9151166558513565465
7970288 3 18339640139732945627

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
16.3
4.03
1.06
2.3
1.86
-0.02
18.87
-0.89
3.47
1.16
-0.98
-0.2
-1.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.056

>  <PUBCHEM_SHAPE_VOLUME>
221.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
