106766
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.7022    1.2269    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.1034   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -1.1945    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -1.0631    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.0331    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.4964    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.2957   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.1746    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    0.3490   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    2.4135    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.9694   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    1.6712   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.6847   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -1.0598    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.9568    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.0603    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -3.3702    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -2.4771    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -2.6462   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.5034   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -2.1234   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.3703   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.0075    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.3966    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    2.7991   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    3.1784    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    1.3084    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    0.5341   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    1.7332   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.5428    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    2.0863   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    2.4110    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4227   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -0.7362   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -1.6917   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106766

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
18
15
7
19
2
14
13
8
5
12
10
17
21
16
11
6
3
20
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.28
11 0.28
12 0.14
13 0.14
2 -0.56
23 0.15
4 0.14
5 0.56
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
3 9 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A10E00000012

>  <PUBCHEM_MMFF94_ENERGY>
55.3452

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18411420643533655815
12716758 59 18409454699716108834
13024252 1 17386845191382253266
13538477 17 18114731707439212466
13764800 53 18187090588889859755
15775835 57 17821444660236938996
16945 1 18410297977895150234
18186145 218 18337669724384809109
19837323 101 18410577305367100858
20281407 28 9439400241853359751
20645476 183 17967817154037274082
20653085 51 18340497685560729104
20671657 1 17548698478489938073
21028194 46 18271241621285689912
21501502 16 17981041908345196985
21524375 3 18340200778534447720
21947302 44 18271528585441738110
22802520 49 18271258187248915570
23402539 116 18341597227374705884
23419403 2 14611869025086919395
23526114 1 17690561883800082982
23552423 10 17834386827113631707
23557571 272 18195258929998492822
23559900 14 18413388753211581648
2748010 2 18052530268576129593
353137 74 18410007719568082769
5084963 1 18058161739484520314

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.95
2.35
1.04
1.33
0.13
-0.09
2.23
-1.12
-0.87
0.23
0.23
-0.34
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.732

>  <PUBCHEM_SHAPE_VOLUME>
160.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
