61967
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.7679    0.3720    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.3635   -1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.5769    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.2527    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.3170   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.7948    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.3837   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.1390   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.6853   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -1.4265    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.6863   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.7359    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.6432   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    0.6825   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.5851    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    2.1341    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.3865   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.3928    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    1.2616   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.4935    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.1780   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   -1.9756   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.5145    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.7928    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.5693   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    1.5600    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -0.1962   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.7667   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  3  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61967

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.14
13 -0.29
14 0.14
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.12
8 0.71
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 3 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F20F00000017

>  <PUBCHEM_MMFF94_ENERGY>
40.4324

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202560657505609153
10751810 167 18412831278386660989
11471102 20 18410854356722519412
11543360 7 18041004002256310599
11715629 250 17095511886047926805
124424 183 18202562874035690245
12500047 106 18334009519148665919
12932764 1 17988075729004292611
13296908 3 18130785706638508043
13571099 22 18272931617796700825
13581323 91 11167939169108291417
13705890 14 18408326613971281082
13760787 19 18335422382715580447
14993402 34 17632579361457833236
15848700 24 16559026073679670649
16752209 62 17489027054832193377
16945 1 16630532842614771510
17862501 102 12823294581064818789
18186145 218 17676480653194421239
190213 19 18202004343313544178
19026448 4 18334296508615211473
19422 9 18343029903704845506
200 152 18131349687378805410
20279233 1 17275098444517326002
20361792 2 17346595287609335560
20645477 70 18131350808302154974
20871999 31 18114743840996272771
21119208 17 18408042896652461308
21501925 9 11455888066025086097
22485316 2 18272367598480864294
23402539 116 16732696173407592406
23402655 69 18333735710535429036
23557571 272 16009899245141392904
23559900 14 18411416211728370738
276578 36 13695865917983277248
2838139 119 15937268844785565278
4047638 21 15719397226580003892
522135 26 18409726236027447405
74978 22 17417521540222279685
77779 3 18333452058084074271
93112 12 18335419079990984437

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.26
1.46
0.97
4.86
0.29
0.07
-0.01
-2.2
-0.14
0.14
-0.13
-0.11
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.535

>  <PUBCHEM_SHAPE_VOLUME>
159

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
