68934188
  -OEChem-05052405013D

 66 69  0     1  0  0  0  0  0999 V2000
    2.4546   -2.5594   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -4.2139    1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.3731    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.3049    1.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.8136    0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -1.0736   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -0.5395   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.2140    0.6769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1415   -2.8521   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -2.7750   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    0.1857    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -2.9049    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -1.6757   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -3.8018   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    1.5176    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -2.6306   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.6036   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -3.7297   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -0.1531   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    2.5106   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.9041    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080    0.8399   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -3.1946   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    2.1717   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.4531   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    3.0156    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.1349    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    3.3454    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    3.7236   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    1.1583    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    4.3834    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    4.7614   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.0966    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.5675    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    5.0914   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    1.7184    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    0.4001    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -2.3466    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -2.3846   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -3.9056   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.5699    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.8707   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -4.6730    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.7449   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -4.5646   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.1682   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    3.5726   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308    0.5781   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -3.1830    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -4.2319   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176    2.9485   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -2.9409    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -2.4915   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.7245   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.6603    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.8087    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    3.4479   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    4.6381    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    5.2884   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    3.1254    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.6008    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.9365    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    1.5077   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    5.8930   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716    2.4327    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274    0.0545   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 54  1  0  0  0  0
  7 27  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 58  1  0  0  0  0
 32 35  1  0  0  0  0
 32 59  1  0  0  0  0
 33 36  2  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68934188

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
91
49
104
80
76
69
103
33
83
120
40
47
95
64
99
30
63
110
79
78
88
124
14
77
6
35
85
66
38
11
39
115
122
114
17
26
123
21
36
68
126
86
3
118
109
24
45
48
10
92
100
111
8
1
67
90
44
4
58
55
125
93
54
52
9
60
101
116
87
108
89
37
56
97
71
113
12
62
98
102
22
119
70
57
29
42
7
59
73
32
94
81
23
19
117
28
121
13
96
112
25
105
53
46
43
41
82
27
107
34
51
20
65
50
84
61
16
18
72
31
106
74
15
5
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.36
10 -0.14
11 0.1
12 0.66
13 -0.15
14 -0.15
15 0.09
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.4
22 -0.15
23 0.28
24 -0.15
25 0.37
26 0.09
27 0.41
28 -0.15
29 -0.15
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 0.14
35 -0.15
36 -0.15
37 0.16
4 -0.57
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.87
51 0.15
54 0.4
55 0.5
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.87
60 0.15
64 0.15
65 0.15
66 0.15
7 -0.62
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
3 2 3 12 anion
6 10 13 14 16 17 18 rings
6 11 15 19 20 22 24 rings
6 26 28 29 31 32 35 rings
6 7 27 30 33 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
041BDA2C00000002

> <PUBCHEM_MMFF94_ENERGY>
145.0039

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.106

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 17536310336830328668
11204353 107 18196367246763770408
13561361 72 18341602729665960880
14394314 77 18342459197331456389
15001296 14 18410004464790058864
15274700 208 16700874173129691792
15274700 232 17334791782428479654
15320467 1 18413105052914680660
15419008 145 18337941317733814538
16067690 210 18260823778909665522
16992787 43 18268990887563521133
19301676 85 18408879625117347235
19611394 137 18190186869743357699
21792965 270 18336562598170362161
23516275 100 18413101745895923372
354706 109 18121195624931009728
373842 8 18410858771954343644
437795 96 18410852191858710992
50150288 127 16054925169421611392
6036956 94 18411706456396102548

> <PUBCHEM_SHAPE_MULTIPOLES>
723.02
15.11
7.46
1.56
27.13
2.95
0.54
3.72
0.36
-3.06
-0.46
-1.47
-0.93
2.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1566.969

> <PUBCHEM_SHAPE_VOLUME>
391.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$