71553170
 OpenBabel05082101323D

 38 38  0  0  1  0  0  0  0  0999 V2000
    3.0245    0.7031    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -0.8938    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    0.0292   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.0821    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.2308   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.2609    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    2.0645   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.8770    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.7101   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -1.8725    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.3155    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.1200    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.1090   -0.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5088   -0.5485   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.3915    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -0.5293   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    1.8479   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    0.9025   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    2.6813    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.7539   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.3161    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -1.7655    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.1098   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -2.5891   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.0932   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -2.7344    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.3718    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.2854    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.9858   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.8917    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.4756    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.6881    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    3.0240    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    0.4848   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -1.1025   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.3221   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -1.1805   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.4074    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  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
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  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
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71553170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
4
9
6
7
8
13
3
2
5
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.28
2 0.14
38 0.4
4 -0.28
6 -0.28
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 9 10 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0443D0920000000A

>  <PUBCHEM_MMFF94_ENERGY>
34.7331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18188209917544276955
11206711 2 18334572460216448399
12423570 1 17765704007533204219
12524768 44 18268131219050046409
12716758 59 18336826386002067258
12897270 3 18412829066673727878
13024252 1 16950579786734266611
13299463 15 18409732876136596848
13380535 239 17837746165564139311
14115302 16 17749373854515715778
14614273 12 18188199923260926188
15279308 128 18202004274483369173
15775835 57 17897171217028558460
161256 15 18266174131223150401
16945 1 18260269629085542769
17844478 74 18188781659533182195
20201158 50 18342731931859016552
20361792 2 14907891635839162512
20645476 183 17750513979570416407
20653085 51 17024039159218376678
21061003 4 18129680697426349386
21524375 3 17903349304298568157
22721475 48 18340766039175291841
22802520 49 18199759054802395318
23557571 272 18270956955301259218
23559900 14 18339919313245015122
2748010 2 18120363521981844873
353137 74 18261952934005962000
369184 2 13334740136791101899
576247 118 17462591694334194459
81228 2 18129104407579209896

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.49
2.23
1.3
2.91
0.51
-0.15
-0.44
-1.53
-0.9
0.25
0.17
-0.23
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.729

>  <PUBCHEM_SHAPE_VOLUME>
168.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
