65280001
  -OEChem-05042408373D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.3372    2.4368    0.9036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.7077   -0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.7652    0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    1.2438   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    0.0847   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.7341    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -1.4126   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.8948   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    0.9087   -0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6505    1.6479   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.5072   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -0.5655    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    1.1271    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.0982    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -1.4115   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    1.4885    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -2.4771    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.7903   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -3.3231    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.5559   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.8011    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.7621    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.8877   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -1.9355   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.3319    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    2.7165   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2537   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    2.2019   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    1.7960    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.1057    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.4558    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -1.0278   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    0.8272   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    2.5212   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    1.3917    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.8919    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -3.4490   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -4.3966    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280001

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
76
40
64
33
48
75
63
13
49
31
62
71
85
82
81
34
73
14
61
80
44
66
59
25
79
56
67
32
78
77
60
50
51
38
52
17
69
4
74
55
84
28
27
35
47
22
21
53
18
43
3
8
57
54
5
19
86
58
7
15
20
6
37
29
72
2
65
16
70
24
36
39
23
83
42
87
9
30
12
46
45
26
68
41
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.18
10 0.18
11 0.2
12 -0.14
13 0.27
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
28 0.36
3 -0.51
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 -0.9
5 -0.01
6 -0.2
7 -0.2
8 0.43
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
3 2 3 8 cation
5 1 2 3 8 11 rings
6 12 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E4180100000001

> <PUBCHEM_MMFF94_ENERGY>
28.1705

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17969233393981818419
1100329 8 18123187076257919269
11578080 2 17533769404170993492
12553582 1 17616251386421449471
12596599 1 18055643806575891883
12839892 36 18337653257823055442
13032168 30 18342178903322331913
13083527 12 17751897169598641034
13140716 1 18050007997797842609
13533116 47 18200867363177347181
14178342 30 18338233756622996768
14223421 5 18266455417121235629
14787075 74 18128815428983461232
14863182 85 18335432286767669103
15209289 33 18341890856855890320
17980427 23 15647052634121476564
20028762 73 18056194906503969686
20291156 8 18338802187518573023
20442098 301 18271239401199210543
20600515 1 15791739576464899828
20645477 70 18338506444670925239
21524375 3 18335136535883934736
21634736 98 18266181630152120791
21673915 165 18412263956167062431
21731516 1 17756429262033836355
22224240 67 18341043133290544441
23402539 116 18267296711151915246
23559900 14 18054216640187386113
23566358 27 18196105343018434800
2871803 45 18409446968911827517
34934 24 18343295960229200021
352729 6 18119266183644450308
392239 28 18129938008859284344
474229 33 18336825394160144300
5486654 2 18339644558985034156
59755656 215 18412547604560839974
7364860 26 18197213642529139028
74978 22 17906448823208526245
81228 2 17759216876619586008

> <PUBCHEM_SHAPE_MULTIPOLES>
379.92
8.29
3.43
1.07
1.33
2.18
0.08
-2.28
0.12
-1.45
0.37
0.07
0.1
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.561

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$