10176244
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    2.5008    1.4628   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4839   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1112    0.1262    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.3532    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.5291   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0770   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.9735    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.8343   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -0.2414   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.5969   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.0288    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.4137   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    0.0387    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.1906   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.3112    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -1.6008   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.4241   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.1205    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -2.4241   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -2.5507   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9559   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.3595    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    2.3464    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687   -0.3542   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258    0.4030    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -1.2178    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -1.6619   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -0.1200   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.4975   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.6076    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.0610    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3238    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.9485    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10176244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
21
13
31
19
16
32
20
26
10
29
28
15
5
7
24
30
3
17
4
12
18
9
27
6
23
14
11
25
8
22
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <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>
009B46F400000015

>  <PUBCHEM_MMFF94_ENERGY>
23.8315

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.66

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11241973689474405039
12162725 195 18410012134810131317
12251169 10 18261383468877049682
124424 183 17775284924588471510
12716758 59 18343300366332856683
12932764 1 17458335360295291342
14144814 61 18260546701604652561
14252887 29 12252195025704129740
14325111 11 18411420579330224469
14390081 3 18131346393228612281
14993402 34 18113899364410144711
15775835 57 17821449045060782072
18186145 218 18130509622014591209
190213 19 17458348537017500494
20201158 50 17917716777109632958
20279233 1 17561081440677438938
20645477 70 16988571160981010742
20653085 51 18410303483990378729
20711983 171 18262237712049965149
20871998 184 18199476635154744183
21028194 46 18131633357120760127
23048698 100 17095240310939113073
23402539 116 18341602720843508599
305870 269 18117276943824329699
3248919 1 18339632438550187166
74978 22 18335139812627450894
93112 12 18411143553929167614

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.8
1.53
0.91
0.03
0.04
-0.26
0.57
0.32
0.9
0.09
-0.73
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.837

>  <PUBCHEM_SHAPE_VOLUME>
143

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
