5352470
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -0.0875    2.8338    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6853    0.1825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5395    1.5816    0.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6976    1.2732   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.4713   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.0993   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.7317    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    0.2885   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.1644    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.2371   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.1982   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.9995   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -2.0016    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.7722    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -2.7546    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.6385    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.4515    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    1.3337   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.0733   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.3330   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.3787   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    0.8125    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.5347    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    1.9367    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.2832   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.3833   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    0.6625    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.1092    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.0990    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.5530   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -1.2012   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -0.1662   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -1.2371   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.2177   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.9766    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -3.2240   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -3.5731    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -1.3659    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -2.6031    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.9173    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352470

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
11 -0.29
12 -0.29
13 -0.29
14 -0.28
15 0.28
16 0.14
17 0.1
2 -0.04
3 -0.05
33 0.15
34 0.15
35 0.15
4 0.09
5 0.09
6 0.14
7 0.09
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0051AC1600000002

>  <PUBCHEM_MMFF94_ENERGY>
43.7638

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339936960173650083
10759866 29 17748828523077305126
11086676 242 18191601936728000666
12011746 2 18267043699234581651
13027679 85 17980488076507254685
13140716 1 18411135848742319848
13764800 53 18335427833029104935
1420 336 18339639069890079718
14251711 518 15815931774665737211
14251745 187 18201163135788924198
14817 1 17393376136043299915
15775835 57 17912647899609041824
15881359 60 18198611323402707443
16945 1 18337107848199611356
21160774 45 18335433321870585308
22721475 48 18121498213549416925
22802520 49 18058463014645814846
2334 1 18266455597499357876
23419403 2 16977521206001781921
23557571 272 17987500671464730514
23559900 14 18342171151787057462
2748010 2 18194108836039900300
2897 32 17978222760183374356
353137 74 18267572533766944015
57483677 51 17903904905383552332
598444 67 18188773988843209463
66348 1 18411411778689118335
81228 2 18342455932844315256

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.35
3.02
1.33
2.66
0.07
-0.08
0.43
0.36
-1.28
-0.51
-0.31
-0.1
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.853

>  <PUBCHEM_SHAPE_VOLUME>
191.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
