17100
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.5652   -1.2355    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.0219    0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9890   -0.0084    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.2424   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    1.2714   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -1.2857    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0530    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    1.2001   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.1108   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.1280    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.0306    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.1027    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -1.2190   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -2.1775    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    2.1033    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.5459   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -2.0085   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -1.6571    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    2.1442   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.0616   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.0367   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.7132   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.0693    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.1170    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    1.0547    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.2263    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.4247    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.0359    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -0.5519   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  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  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
17100

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
26 0.4
3 0.28
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000042CC00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.3374

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410864261059769078
12138202 97 17241304916246695527
124424 183 17313650573693491576
12897270 3 18408880737376584004
12932764 1 18260538996507163472
13024252 1 14779264211580966485
14325111 11 18411984680398275608
14993402 34 18343576356847067206
15775835 57 17846780680563073281
16945 1 18334009463113436108
17844478 74 17603596196574695845
200 152 18271796973869434151
20201158 50 18333446530150044850
23235685 24 18410573976746217416
23402655 69 18268132181534567653
23552423 10 18333455356276020730
2748010 2 18121499317625121756
29004967 10 18335141977137948424
3248919 1 18412819179347659194
369184 2 17603301535926820403
5084963 1 17895755222061076805
528886 8 18411697660291660401
63268167 104 18410569552861285296
8030462 33 18201711847413835197

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.41
0.9
1.96
0.06
0.23
-0.25
-0.26
-0.07
-0.1
-0.63
-0.03
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.424

>  <PUBCHEM_SHAPE_VOLUME>
132.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
