19650505
  -OEChem-04262412133D

 40 41  0     0  0  0  0  0  0999 V2000
    1.1315   -2.6266    1.0692 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.0017   -0.4964 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.3512    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.1027   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.3180   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.6631    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.9859   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.1900    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.0573   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275    0.8288    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    0.9590   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    0.4305    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.2936    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.3412   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.5666   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.6853    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -0.1301   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    2.1218    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    1.2141   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.2390   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    1.6397    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.8545    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6944   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.6158   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.4782    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -0.9020    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -0.6947   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.4783   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.9213    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    0.5497    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    1.2898   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.8638   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    0.8668    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.6533    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -2.1905    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    0.6779   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.6056   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    2.4029    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    3.1683    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.5536   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19650505

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
7
53
23
43
84
48
11
49
61
17
26
59
38
46
64
14
12
34
50
44
77
36
58
6
47
41
57
72
9
24
68
78
75
42
55
73
83
76
52
45
79
22
82
69
27
74
62
37
60
56
21
32
70
8
13
18
25
33
29
20
80
19
65
30
4
71
66
54
28
3
35
10
31
51
5
15
40
2
67
16
39
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.38
13 0.5
14 0.12
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.19
3 -0.73
35 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
1 4 donor
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
012BD7C900000001

> <PUBCHEM_MMFF94_ENERGY>
57.6462

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15502657147932211289
11796584 16 15626507172756071222
12236239 1 18060420209804350673
12363563 72 11671789303005332194
12403259 415 18040156231778757004
13583140 156 15430861258777567916
14251757 5 17701522138583020655
14848178 96 18267861860266326848
15183329 4 18060139821417352206
17870717 6 14549026498284190637
1813 80 17695344780946130390
18186145 218 18335702771397660194
18222031 100 9943808872223779386
18915476 22 17968936375581545995
19489759 90 15698282196516172709
19784866 170 17240202106047015167
200 152 17489304217503444261
20300324 65 17203326741025282985
204376 136 18260550056079794219
20645477 56 17894628154181852567
20871999 31 16343985827539787691
21033648 29 17895182324890045501
21033650 10 15768401368771273912
23402539 116 17561365071395292865
23402655 69 18201999975643118668
23559900 14 15051436224714754427
29717793 49 17203614783334134740
474 4 18410857693553457808
5104073 3 18337106886580417154
59755656 520 18408610270533500019
633830 44 18412828005690244278
90127 26 17530964717586152628
9971528 1 18201999928783710472

> <PUBCHEM_SHAPE_MULTIPOLES>
377.62
13.01
1.94
1.36
1.85
0.68
0.07
-4.8
1.42
1.9
-0.46
-2.24
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.958

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$