46195362
 OpenBabel05082101323D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.4295    0.8379   -1.1602 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -1.7999   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    0.8952    0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7130   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1896   -0.4533    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.5104    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.6046    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    0.5745   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    2.0161    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    0.7576    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.1278    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -1.0047   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -0.6670   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.4007    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.4605    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -0.2504    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -1.4727    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -2.5308    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.3130   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.5472   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    1.8463   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    2.0871    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.9876    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.0589    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.5332    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -0.1702    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46195362

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.56
3 0.23
4 0.51
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
02C0E2A20000000E

>  <PUBCHEM_MMFF94_ENERGY>
14.5064

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16732985306210771455
12932764 1 18260551078703893463
13839132 238 18128263491510478572
15775835 57 18343023340989834833
16945 1 18337097961037047022
170605 34 18201164325114946333
18511873 20 18202281403338129128
20653085 51 17914909852978635360
21040471 1 18192991741153423214
21524375 3 18269268135310658868
230 275 17845940623968154649
276578 36 18336837475650076796
528862 383 18335129895358060520

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.44
1.87
1.02
3.77
0.1
-0.15
-2.07
1.54
-1.26
0.08
0.07
-0.04
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
372.18

>  <PUBCHEM_SHAPE_VOLUME>
129.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
