68862435
  -OEChem-04192410203D

 62 65  0     0  0  0  0  0  0999 V2000
   -6.6396   -1.0899   -0.8132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.8555   -2.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -0.2107    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.4908    0.8670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5637    0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.5167   -0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4231   -2.0233   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.8571    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.0859    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.9880   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.1571    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    3.3633    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    3.3792    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.3544   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.8922   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    3.8502   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -0.2648    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.3596   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.1803   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -2.2753   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -2.1855   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    1.6379   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.3465   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171   -1.0862    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.0799   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.3525   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -1.6677    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -2.1055    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -2.4924    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288   -3.3529    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7369    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -4.1665    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.9039    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.7578    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.9263    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.7890    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    2.2067   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.2578   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.8658    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.1823   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    4.3978    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    3.0847    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    4.0336    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    2.3821    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    4.9224   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    3.2873   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    4.4806    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    4.2353   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.5111    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.4510   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.2360    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -3.0559   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.9289   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    0.7941   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.6465   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.0156    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.1752    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -2.7682   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908   -1.9833   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351   -3.7058    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -4.3679    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -5.1331    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 51  1  0  0  0  0
  7 24  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862435

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
43
87
38
10
88
78
63
11
20
4
65
56
86
41
21
51
14
80
64
23
29
49
77
74
47
68
16
67
76
70
18
48
12
84
73
71
34
72
42
90
83
75
24
19
37
45
44
60
27
36
31
5
62
55
33
58
39
81
89
6
52
82
17
59
15
69
54
22
7
3
46
40
91
61
79
85
2
66
35
32
53
13
28
8
50
25
57
26
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.33
10 0.37
11 0.37
12 0.27
14 0.1
16 0.3
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.62
23 -0.12
24 0.54
25 0.37
26 -0.18
27 0.03
28 0.1
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
4 -0.81
49 0.15
5 -0.84
50 0.15
51 0.37
52 0.15
53 0.15
56 0.15
57 0.15
58 0.37
59 0.37
6 -0.73
60 0.15
61 0.15
62 0.15
7 -0.8
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
1 7 donor
6 1 23 25 26 27 28 rings
6 14 17 18 19 20 21 rings
6 27 28 29 30 31 32 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
041AC1E300000001

> <PUBCHEM_MMFF94_ENERGY>
88.2395

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 369 18340220685956012310
10838868 158 18128273198010305270
10864689 126 18334283293892567043
117089 54 18411984702026307415
11756154 5 18411693305205475475
11828532 37 18117002298321068515
12645989 146 18270678804814605879
1361 87 18409157827724630533
14279260 333 18267297643455821646
14461889 52 18058998481862872090
14659021 117 18338515236026517961
15183329 4 17603865572987346794
15274700 256 18408318918408278226
15351339 4 18262228902903684882
15361156 5 18340763832179254845
15406563 47 17413026491732644781
15510800 12 18340480149087927201
16096371 109 17128999862394061984
16993438 75 18271244894272367855
17627616 140 17902511489449978307
17909252 39 18341899653128618392
19611394 137 18343019983058359610
20609170 114 18335406986270519120
20721686 56 18270672172951908253
21033650 10 17385718076416702473
21196832 93 18409168827067141204
21307412 95 18335408111509654831
21796203 349 17417818404178231464
23428019 142 18264768749178003067
23466295 7 18411427198260560449
23536364 44 18409168796728271731
23559900 14 18189329251279703949
25025965 108 17486185860999900110
395649 100 18339081476578294318
4073 2 18270120085624899620
437795 139 18259990374907591980
437815 12 18343017814020792605
4435113 14 17987525801333944526
484989 97 18272933800774334408
49967989 163 18336559213926465382
5047190 19 18336276660870460086
54583773 228 18335146436664845308
6009941 240 18338793395303904252
6201460 15 16768422772128006639
6431902 208 18202279165575967092
9980921 52 17411324822271643911

> <PUBCHEM_SHAPE_MULTIPOLES>
630.73
20.75
5.69
1.65
27.03
2.18
-0.29
-21.72
-3.34
-6.66
2.17
-1.33
0.07
4.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1326.514

> <PUBCHEM_SHAPE_VOLUME>
355

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$