62127
 OpenBabel05082101303D

 47 49  0  0  1  0  0  0  0  0999 V2000
    1.2466    1.1958   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.7638    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.2694    0.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1153   -1.7240    0.8504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1161   -2.1677    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.8497   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8811   -0.9949    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.2476   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0175    0.4417   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -2.0703    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.9582    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    2.1258    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.5513    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.0195    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -2.0875   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -3.5323    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.0108   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.6383   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    1.9598   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    0.1325    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -2.1218    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -0.6288    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -1.2389    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.4169   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    1.2513   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -2.9992    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.2766   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -1.3834    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.6359    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    2.9705   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.4248    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    1.4213    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.3543   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.0001    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    1.3457    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -2.5125   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -2.6746   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.0783   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -3.7094    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -3.6304    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -4.3327    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -0.0643   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    0.8328   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.9147   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    2.7829   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.0745   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.2652   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62127

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
18 0.66
19 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 5 15 16 hydrophobe
4 3 4 5 7 rings
6 6 8 9 12 13 14 rings
7 3 4 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000F2AF0000001D

>  <PUBCHEM_MMFF94_ENERGY>
83.2671

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.01

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17838906180349059545
10863032 1 17241588688898800001
10948715 1 17895181255664338461
10967382 1 18337953393947123345
11578080 2 17315075450389526444
11680986 33 18335699403721612539
12553582 1 17688592658496029979
13027679 85 17115240715295829753
13132413 78 17762626092293050204
13140716 1 18409444817006852250
13172582 1 17475799753756077697
14181834 199 18114731642793059366
144361 1 18041552667275216497
14617773 55 18130783396341943089
14790565 3 17904504131190360297
14817 1 14938505148727900576
14955137 171 17334808299758213457
15001771 113 18196369226036019385
15279308 128 17980491370515049160
15490181 8 18408890624412586904
15852999 172 18042665338803989551
16752209 62 17901941169147560214
16945 1 18336825282121775082
19591789 44 17832991924583510731
19868273 325 16895682558476058454
20510252 161 17979082900509982480
20645476 183 17679296631649371476
20905425 154 18338237196854656751
21501502 16 18341332189153382337
22112679 90 17619353108549247854
22344851 341 18337972128684314586
23114952 82 18115292381096741053
2334 1 18264767851466749202
23419403 2 16184756679208027049
238 59 17977631476868830591
2748010 2 18263931097274361282
43471831 8 18409169951974104354
458136 41 18263380173123782864
589210 1 18268440044146447961
6992083 37 17408802120961514915
7364860 26 18271242699301447144
81228 2 17187562183597708562

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
4.35
3.45
1.33
1.08
1.14
-0.29
-1.35
-1
-2.47
0.37
0.18
-0.11
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
799.664

>  <PUBCHEM_SHAPE_VOLUME>
212.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
