64678
 OpenBabel05082101303D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.4987    1.6341    1.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -1.7087   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.6416    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -2.0445    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.3583   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.0026    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.2943    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.3764    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.0480   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.3360   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.2876   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.6863   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.4544   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    2.7694    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    1.5538    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -0.7795   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.4923   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.5895    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.8568    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -3.0045    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -2.2179   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.4103   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -2.1381   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.9400    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.3206    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -0.5527    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -2.2591    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    1.0650    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    0.7687    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -1.8547   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.0907    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.0169    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.3640   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.4191   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    0.2912   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    2.0204   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    1.5531   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    2.3799   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.3993    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    2.4445    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.0424    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    3.6733   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64678

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
51
46
61
11
40
53
5
2
27
21
10
14
59
31
54
12
41
36
24
37
48
3
19
47
43
62
15
26
67
68
76
30
13
57
28
45
6
65
74
32
81
35
29
38
66
55
8
39
75
16
23
49
22
73
18
71
9
70
4
34
63
60
33
78
20
52
7
44
79
25
50
42
17
64
56
58
72
77
69
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
13 0.2
15 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000FCA600000033

>  <PUBCHEM_MMFF94_ENERGY>
4.6142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272654575611530688
11615756 256 18411975845407915567
12596602 18 17821729429801563515
13398642 44 17387997492516940428
13675066 3 16081645565672388199
13887833 79 15985111790390513844
14123255 52 18264202690132528686
14123260 362 17988928834200467219
1420 369 9079124362402989572
14251740 57 12107777489764970864
14251764 38 17973713689042839717
14251764 75 18263091079387487260
15163728 17 17846228734590138807
15239191 94 9223225282217829423
15342168 16 18341896243208765511
16760501 71 18336555971162574169
17834072 32 18410576223140817652
19433438 15 17774144717913834439
20621476 78 9295001315754396697
20621476 91 16298965246325727921
21401589 2 18040998491781719169
23557571 272 17775007916420167991
23559900 14 17916580917364197622
23590187 138 18410575072042070533
23596394 208 14045742586467061461
4259306 186 10735870681890012091
5104073 3 18113614612336795762
57583515 39 9799690372511932057
59682541 52 15122662472151356685
633830 44 18411415077198271343
76465 3 9007059058429266875
8199 26 18408881875801471246

>  <PUBCHEM_SHAPE_MULTIPOLES>
303.71
12.97
2.83
1.15
1.58
0.84
-0.06
11
-0.76
-1.71
-0.13
0.35
0.13
-1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.63

>  <PUBCHEM_SHAPE_VOLUME>
191.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
