14425
 OpenBabel05082101303D

 54 54  0  0  0  0  0  0  0  0999 V2000
    1.8663    0.4388    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    1.5005   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   -2.5835    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    1.2006   -1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -1.1857   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    1.0781    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    1.5554    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    0.9181    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229    1.6512   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.4529    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434    0.3049   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.3158    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -0.7637   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.1238    2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0364   -2.1178   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.8833    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6990   -3.1183   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.8199   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2924   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    0.9984   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.9104    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -1.4072    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    0.5016   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -0.7013   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.7872   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    0.1116   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    2.5587    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192    0.9310    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    0.1977    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    1.8759    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742    2.3527   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9942    2.0707   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -0.5073    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    1.1860    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -0.0574   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9186    0.4601   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.4231    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    1.2703    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1864   -0.9258    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8009   -0.4047   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.2589    3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -1.1055    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -2.5121   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6591   -1.9951   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    1.8554    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    1.0083    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6848   -2.7647   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305   -4.0797   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879   -3.2851    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    1.9375   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -1.4774    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -2.9292    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827    2.0055   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -2.0244   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 23  1  0  0  0  0
  4 53  1  0  0  0  0
  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14425

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
40
46
43
61
4
60
39
57
59
48
5
58
37
45
36
50
20
53
11
56
15
12
38
54
44
27
23
49
13
29
17
52
31
9
10
55
47
30
33
35
41
42
14
24
25
64
63
18
16
51
26
34
8
21
32
19
62
6
3
7
2
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
16 0.28
18 0.63
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
3 -0.53
4 -0.53
5 -0.53
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 19 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
14

>  <PUBCHEM_CONFORMER_ID>
0000385900000028

>  <PUBCHEM_MMFF94_ENERGY>
34.8552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10669705 176 16443349780221793651
10835480 77 17749122114420917716
11374522 79 17846505837744322847
11646440 116 15195566814532608419
11823591 26 15140676994977260457
12838862 33 18040718066064042114
13668630 136 17561085782514893853
13673619 4 17060334137658813881
14123256 34 16559031597598346609
14150023 24 13623523567582360137
14647877 103 11891332024614591747
15142383 8 14779551188664140396
15183329 4 18260548896522903561
15350500 55 12685080485376224175
15510800 12 16845301557228361335
17134984 74 18273214213955431278
1818759 1 16917076567882008949
190975 80 13758058706571086289
21095123 293 11386380231253205966
21585482 310 16630525159187460321
21867018 265 18262240027681117479
22149856 69 12895081716901838018
22288116 15 18187083992906964699
2747138 104 15267342911749698579
4107672 100 18410285901422982261
437795 83 15647319816174961543
439807 62 18201718483998488423
5104073 3 13182474209121024617
5283384 27 13767916932822020603
59682541 35 14692276332223027906
59682541 52 18041279881275834578
999808 66 16630527354443256349

>  <PUBCHEM_SHAPE_MULTIPOLES>
464.56
29.83
2.24
1.86
26.3
1.9
0.51
16.92
-14.95
4.51
-0.02
0.06
-0.47
-2.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
919.849

>  <PUBCHEM_SHAPE_VOLUME>
276.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
