28783409
  -OEChem-04252406443D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.9968    0.5691    1.1682 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.5400    1.1472    0.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.8373   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.0477   -0.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -0.0682   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.2438    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.5747    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.9252    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.8184    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -1.5582    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.8490    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    3.2470   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.8558    2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.0487    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    3.5462   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -2.2462    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.5619   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.8189   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -2.9377    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -2.2533   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.3010    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.6177    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -2.9411   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.3774   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -2.1697   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    2.8738    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.4007    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.3436    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -0.8507    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.6825   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.2745    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    1.7759    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    3.8035   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.0438    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.9969    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.7684    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    4.3241   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.2507    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -1.0315   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    3.0132   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -3.4731    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -2.2561   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.8436    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.6728    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -3.4794   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -2.1620   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156   -1.7486   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -3.2072   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28783409

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.84
10 -0.14
11 0.41
12 -0.15
13 0.37
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.9
20 -0.15
21 0.16
22 0.16
23 -0.15
24 0.48
25 0.14
3 -0.62
30 0.36
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.62
6 -0.14
7 0.41
8 0.41
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 cation
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
3 4 5 24 cation
6 10 16 17 19 20 23 rings
6 3 6 7 12 15 18 rings
6 4 5 14 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
01B7333100000001

> <PUBCHEM_MMFF94_ENERGY>
86.0009

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16819660641106180050
11552529 35 17917712383563596850
11809386 21 18261384504223105490
12422481 6 18272942643742816363
12633046 712 17846779585832255648
12633257 1 15338562768174633387
13690498 29 18410299082113247622
13757389 114 18190465948012545565
14114206 34 17313105232879598480
14950920 106 15913045469042701706
15361156 5 18189637011161081128
15475509 8 18335688474058083071
17357779 13 18264755718215578489
1813 80 18265047119104316467
20775530 9 18341888627688775170
21307412 95 18269270175325341973
22393880 68 18335699378763932114
22620623 9 18334286539854173561
23559900 14 18340478964453030880
255183 451 17975973478165718655
2838139 119 11386904702098263051
3027735 51 18336817624591095739
437795 70 18117813643491253935
44062 13 18338231553567822910
46194498 28 17318716247501953519
484985 159 17916872322278188947
497634 4 18131360704191667600
5081480 168 16371286753045201877
57262259 84 18335975433117589653
58260988 647 17559931343383923749
59755656 520 18054791689491857873
613672 6 18118669152978011531

> <PUBCHEM_SHAPE_MULTIPOLES>
489.58
13.47
4.48
1.68
21.91
1.58
0.24
-14.97
-3.7
-4.85
-2.06
-1.39
0.42
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.305

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$