173843
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.3501    1.6800   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    2.7868    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    0.3523   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7543   -0.3083   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -0.2865   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -1.7131   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.5152    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.2266    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -2.0906    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.7919    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.8394    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1544    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.0648    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.7512    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    0.4323   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.3227   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.2628   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.3996   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.8743   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.7661    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    0.8115    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.2999   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -3.0296    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -1.8905   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -0.3209   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    0.8681    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -1.3388    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    0.2906    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -1.2860    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.1969    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173843

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
4
9
8
3
12
7
1
11
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.71
12 -0.15
13 -0.29
2 -0.57
26 0.15
27 0.15
3 0.42
4 -0.28
6 0.14
7 0.01
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0002A71300000004

>  <PUBCHEM_MMFF94_ENERGY>
11.8983

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.37

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18201440246482503312
11471102 22 18339630213588290227
12202030 40 17530954804912266695
12251169 10 18271803570728210407
12400797 292 12757159003898849331
14817 1 12361009641408872597
15501101 241 18261954145371148055
16752209 62 15430855680506750263
16945 1 18270099327509784180
17357990 137 17202495553152747721
17844478 74 18199176300891883182
20231682 184 12319453243271226163
20379382 53 18339073920913461605
20559304 39 18200329800305893409
20645477 70 18115578383386095871
20871998 22 18338238163190428974
21061003 4 18341317929703730046
21524375 3 17411056553622411525
230 275 13973700407494195499
23382010 3 11530782417205771367
2748010 2 17983828148330473924
3797600 57 16982957286395609771
568465 68 18333443235978915251
576247 118 18337116661372204582
81228 2 17906725904233369500

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.13
2.17
1.46
5.31
1.01
-0.01
-3.12
-2.96
-1.26
-0.2
0.53
-0.1
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.722

>  <PUBCHEM_SHAPE_VOLUME>
158.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
