162493
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.5436   -0.7682   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.0556    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.6524    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -0.6442    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -1.1201    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.0607   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.7151    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -0.1178   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.6579    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    1.2415   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.2680   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.9613   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.5279    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.9818    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.9299    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2981    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -2.1167   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.0919    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.4420   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.7161    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    1.9755   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0047   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -1.0385   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.8120   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162493

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
18
12
38
26
34
21
31
28
3
24
7
23
19
41
6
15
40
9
27
39
2
10
16
29
30
22
32
20
8
37
36
17
5
35
11
4
33
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 0.34
12 0.45
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
24 0.06
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00027ABD0000000E

>  <PUBCHEM_MMFF94_ENERGY>
29.0118

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18410291372092907269
12162725 195 18335703870851311212
12251169 10 10665240262360844262
124424 183 13551462679013929711
12897270 3 18201443557849729223
13764800 53 17968958447175289427
14390081 3 18408326557656729719
14897335 6 18261387828000083066
15276787 5 13479129081855983502
15775835 57 18187932728923874204
17846911 113 18408881866900352272
18186145 218 18338805515516684980
19422 9 10879991393278012378
20201158 50 18201722881343243088
20281407 28 10159705685424419630
20361792 2 13326848898915274122
20653085 51 18197230139414224547
20828058 34 18334583451085283494
20871999 31 17846202402578306823
21524375 3 18260268512425980226
22169311 14 12468355751818132367
230 275 18041008310446196454
23402539 116 18339349876978457726
23552423 10 17976253544034024723
23557571 272 18199764693814984279
305870 269 17968091980605122882
3071541 236 17749956685930961194
328317 168 18335977657499075452
351380 180 18342730854239132280
353137 74 18410292489021852425
369184 2 13479145609196112943
7364860 26 18194116322495386618

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.23
1.7
0.9
3.32
0.04
-0.07
2.37
-0.87
-0.29
0.26
0.34
-0.07
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.015

>  <PUBCHEM_SHAPE_VOLUME>
137.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
