88480
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -0.9357    0.5676    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.1855    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -0.4530   -0.4242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9240    0.8010   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.1181   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2279   -1.4823    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3852   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -2.7399    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.4131    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    1.7961   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    1.4602    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    0.4192    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.9363    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    2.4255    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9130   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.5258   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.1055    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -1.8042    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -1.8414   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.2199   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -3.4258    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -3.2649   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -3.3319   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.0374    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    2.6394   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    2.2303   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    1.3230   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.7960    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    2.1448    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1244    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.3150    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.2069   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.1066    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.9091   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.7457    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.7172    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  6  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 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
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88480

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000159A000000002

>  <PUBCHEM_MMFF94_ENERGY>
51.9507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267024946832549149
10702982 57 18410575093416706222
11086676 242 16683467416705450705
12423570 1 9834070456361481324
13380535 76 18413668023883892214
13538477 17 18117560840824848828
15076042 46 18120093046474434006
15490181 8 18335990834490433470
15775835 57 18272371940782711817
16945 1 18340779233383098134
20082192 1 17534599793342939892
20510252 161 18051414260084399730
21130352 189 17398387525348663341
21501502 16 18193277627256771124
21524375 3 18343303652045946733
22802520 49 17984720058149888108
2334 1 17763741387851870369
23402539 116 17984972958535631655
23419403 2 14180839296941817614
23526114 1 18121781625419273559
23559900 14 18201725072726227340
2748010 2 17831006936680214718
276578 36 18339933635942744665
2897 32 18339642213732176992
305870 269 18265894661721957688
430814 3 18334016103006262276
5084963 1 18343309153762065085
528862 383 18189610553582120298
6992083 37 18041270063102084012
7364860 26 18054228722157353487
81228 2 17908986848195659499

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.9
2.9
1.03
0.07
1.03
-0.1
-2.15
0.16
0.88
0.33
-0.28
-0.18
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.262

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
