19653923
  -OEChem-04242407113D

 53 55  0     1  0  0  0  0  0999 V2000
    3.8005    1.8304   -1.9602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    3.3620    0.3230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.4464   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.3413   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.4628   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.3505   -0.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.2271    0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8215   -1.2477    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.7920   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.0993    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.5119    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -2.5911    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    1.5110   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    2.0691   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.9178   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    1.0906    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.3728    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.0966    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.3037   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    2.9672    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0543   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.7066    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -1.0160   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.6684    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.8231    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -2.6964   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -3.7280   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.4944    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -1.4809    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -2.0374    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.7768   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -1.5486   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.0457    3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.8613    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -0.1776    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    1.5170    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.3655    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -2.5651   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   -2.8883    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    3.3197   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    4.0212    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    2.9091    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    2.4297    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.5664   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -0.5992    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -1.1370   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.2978    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -2.5725    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -3.0118   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.6177   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -3.4181   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.8327    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -4.7025   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19653923

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.38
11 0.3
13 0.5
14 0.1
15 -0.09
16 -0.05
17 -0.14
18 0.05
19 0.81
2 -0.08
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.43
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
6 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 6 donor
5 2 14 15 16 17 rings
6 18 21 22 23 24 25 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
012BE52300000001

> <PUBCHEM_MMFF94_ENERGY>
83.4747

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17969793062305230300
11578080 2 17131557133493352297
11796584 16 17603857949367538811
12422481 6 18269572558999155289
12553582 1 18199190766220378109
12596599 1 17894346649066329960
12633257 1 18042971973456735257
12788726 201 18270975629640090813
12839892 36 18341612551802135123
12892183 10 18129647626710796848
13009979 54 18339370652067883032
13140716 1 18341900632154412089
13224815 77 18131636681568144957
13583140 156 17605842653622982471
14081887 123 18058734581238410265
14117953 113 18341895148198165095
14178342 30 18198349455257722953
14787075 74 17608949907447261304
16752209 62 18341896303011656285
17349148 13 18335420162633921079
18222031 100 17988083417249070781
19319366 153 17828215620402621748
20028762 73 18059569243671650839
21033648 29 17844789435367752938
21421861 104 18190767309172301777
229495 10 17605817325778955884
23559900 14 18187075157088273688
25222932 49 17759539046137652307
3004659 81 17967526882903977955
312423 11 18334021579190031688
34934 24 18122627424950378660
3680242 22 18339371863486056955
484985 159 16088642729001891402
508706 21 18197784301553796199
5104073 3 18341618092051952512
7097593 13 18121773104246687471

> <PUBCHEM_SHAPE_MULTIPOLES>
541.65
9.37
3.87
1.77
0.34
0.09
0.4
-4.85
1.86
-0.92
-0.35
1.39
-0.04
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.945

> <PUBCHEM_SHAPE_VOLUME>
310

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$