61124
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.5639    0.2111   -0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.9427    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.0409    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    0.1303    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -1.2477   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -2.0481   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.2245    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    2.0360    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.6243   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.9367    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -2.0757    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.6740   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    0.5801   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2149    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -1.0310   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -1.8489   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.8190   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.5720    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    1.6220    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.8617    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    2.4834    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.3639   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.9018   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    2.1515   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    0.6974    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    2.0154    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -2.9373    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -1.5519    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.4514   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.9658   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61124

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.2
11 0.14
12 0.45
2 0.14
30 0.06
4 -0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EEC400000003

>  <PUBCHEM_MMFF94_ENERGY>
21.9101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409441518313479348
12423570 1 8351579597115065989
12524768 44 17402883922099425250
12897270 3 18335693992036062382
13024252 1 14201393923651094853
13380535 239 18337953389673437207
14614273 12 18261382347679783852
14761567 1 18198038353253609141
15775835 57 18334582300086899612
16945 1 18263630904967038801
193761 8 18194964041601793187
21501502 16 18264765463412009579
23552423 10 18335419114308596222
23559900 14 18271526485951972164
2748010 2 18121214286004039887
353137 74 18407755954129765150
369184 2 12031518665580113396
5084963 1 18407758153342931276
5255222 1 18410846659761401376
528862 383 18048046176658562545
53812653 217 17774429491578123309

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.58
2.37
1
2.53
0.57
0.07
-0.24
0.58
-0.57
-0.22
-0.22
-0.42
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.311

>  <PUBCHEM_SHAPE_VOLUME>
143.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
