517791
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.4371    1.7716    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.5646    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0772   -0.7357   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.8062    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.6458    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    0.4482   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.3935   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.0563    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.2088   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.4154    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.8662   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -1.6438   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -1.7080    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -2.6680    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -2.0739   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.2393   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.6411    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    1.3582   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.4952   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.0202    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.1015   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.4901   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -1.2268   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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 10  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  3  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
517791

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
2 0.06
20 0.15
5 0.49
7 -0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 hydrophobe
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0007E69F00000013

>  <PUBCHEM_MMFF94_ENERGY>
17.0614

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202562890893897116
12716758 59 18335416928027759490
12897270 3 18202282498312281102
15310529 11 16153421766253146426
20201158 50 18343585144392580126
20211469 26 15841555162911450548
20651381 22 9799694813528987837
20653085 51 16950573206749482364
21040471 1 18115575075849502923
21293036 1 18334857246496984095
23235685 24 18187643595988800182
23552423 10 17970070152378768106
29004967 10 17632579400144102871
369184 2 14405192737613194950
5084963 1 17531516711246618367

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.45
1.43
0.89
1.97
0.23
0.02
-0.16
1.65
-0.39
-0.38
-0.11
-0.03
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.206

>  <PUBCHEM_SHAPE_VOLUME>
113.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
