69800174
  -OEChem-04192420033D

 63 66  0     0  0  0  0  0  0999 V2000
    2.0576   -0.4975   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.9700    0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.7087    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119    0.2629    1.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -3.5887    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -2.1874    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -3.7097    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -1.1563    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -2.9287   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761   -0.6471   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.4501   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.7988   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.9158   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.7084   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    1.2561    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    3.0751   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    2.6228    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    3.5323    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.5465    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.0031   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -0.6725    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    4.9937    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.2876    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.4138   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.2555    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    1.2737   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    1.6993   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114    0.5469   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499   -0.1493   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4399   -1.2048   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917   -0.7696    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -1.5273    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -3.9450    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -4.2673    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634   -2.2577    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -1.8475    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -3.4107    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -4.7714    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.5668   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -0.3191    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -3.0973   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -3.3398   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    1.3670   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    0.5593    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.3537    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    3.7740   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.9668    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    0.1255   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -1.0940    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    5.1800    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    5.5090   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    5.4339    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    0.8291   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3594    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    0.5492   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    2.1645   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    0.6159    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    2.4421    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    2.2023   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208    0.1089   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -1.7754   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6772   -0.9807    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0751   -2.3461    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 45  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  3 57  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69800174

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
132
109
120
18
21
85
104
130
33
81
64
108
115
91
11
97
105
110
121
67
6
125
43
47
122
20
106
78
28
44
127
51
42
83
135
27
45
103
126
128
24
133
4
58
35
37
14
94
73
65
75
137
76
30
88
112
90
134
36
136
138
111
70
102
26
49
29
34
139
113
59
107
117
89
40
114
131
68
9
53
116
61
38
77
57
8
82
93
39
140
12
100
87
92
31
98
63
101
96
60
19
118
80
7
10
22
54
23
17
74
79
50
129
3
16
84
46
119
15
52
123
13
95
99
66
69
55
41
86
25
56
62
5
124
48
71
32
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.17
11 -0.12
12 0.03
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.12
2 -0.55
20 -0.15
21 -0.15
22 0.14
23 0.1
24 -0.15
25 -0.15
26 0.37
27 0.14
28 0.17
29 -0.15
3 -0.87
30 -0.15
31 0.16
32 -0.15
4 -0.62
43 0.15
44 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
53 0.15
54 0.15
57 0.4
60 0.15
61 0.15
62 0.15
63 0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 12 14 15 16 17 18 rings
6 19 20 21 23 24 25 rings
6 4 28 29 30 31 32 rings
7 5 6 7 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>
042910EE00000001

> <PUBCHEM_MMFF94_ENERGY>
100.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18271793640621365263
10165383 225 18188216511474585540
10675989 125 17702659020420890208
11828532 37 17603594044558477042
12106331 60 15285647534923524013
12522641 24 18335137566443873817
13533116 47 18410014316600568712
13560911 43 18341328912484278384
13782708 43 18187929431022155879
14400156 188 18336262337429568930
14400156 96 18113898321239975180
14856354 85 16271924944406452093
15183329 4 16343701028612331233
15419008 91 17749936844200295757
20157964 124 18413109480761874396
21344244 78 18198894834990255074
21987483 16 18337391664672464195
22149856 69 16271661005454377171
23522609 53 17417268623201032873
23559900 14 17676215649818347550
23569943 247 17389377113580348363
249057 25 18060425673103349033
3044373 193 18410293622692849401
335507 130 18131628985435046391
397830 11 18262801886617386721
4112364 45 18058434547961474664
44317340 157 18411131425284610093
4760202 70 17913482717804959981
58083652 198 18272646840998215145
6004065 56 18336826382293292674
6086070 43 18045210553403502192
68570916 9 18272088323276430695
9849439 229 17984411108774644960
9962374 69 18410281515396748442

> <PUBCHEM_SHAPE_MULTIPOLES>
637.73
24.08
4.32
1.46
58.72
2.59
0
-5.79
-2.85
-12.11
-0.93
0.18
-0.03
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1366.369

> <PUBCHEM_SHAPE_VOLUME>
349

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$