10111777
  -OEChem-04182411073D

 52 55  0     0  0  0  0  0  0999 V2000
    1.8419    5.4539   -0.7794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -1.8515    1.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -1.3363    2.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.4670   -2.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.0144    2.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -1.1756   -1.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.5899   -3.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -5.2350    1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.8769    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -3.2815    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    0.2772    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.1266   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.6130    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.1898   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -1.2930   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.7927    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.4294   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.4078   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.2965   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    2.2151    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    2.3083    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.5276   -3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    0.5384   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.5357    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    3.5126   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    3.6058    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    4.2081   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.7596    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.7568    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788    0.8687    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -3.5325    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -3.7409    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.6956   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    0.6857   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.8170   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -1.7658   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -3.5589    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -3.3088    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -1.6185   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.2537   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.6865    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.8528    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -1.6735   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.4526   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    0.4474    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -5.4592    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -5.6943    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    3.9817   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    4.1471    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1799    0.8461    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.8411    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418    1.0405    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  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
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10111777

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
47
40
118
82
39
29
101
25
105
108
57
143
67
23
86
111
94
124
107
145
103
139
125
126
104
130
120
53
96
51
117
26
116
89
92
85
38
133
32
87
72
59
2
112
15
114
20
144
43
110
142
132
70
74
4
113
138
146
5
115
135
16
68
123
95
98
33
137
65
36
73
77
31
91
119
9
128
134
80
21
83
45
54
11
122
58
46
99
106
55
35
78
129
37
48
42
63
147
109
13
121
127
18
62
136
49
44
141
28
52
56
27
102
79
64
131
93
90
34
60
66
3
76
88
24
17
7
61
10
71
140
84
75
22
81
50
30
100
69
8
19
14
41
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.19
10 0.26
11 0.17
12 0.36
13 0.05
14 0.14
15 0.37
16 0.27
17 -0.14
18 0.72
19 -0.15
2 0.31
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
28 -0.15
29 -0.15
3 -0.42
30 -0.15
39 0.4
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.36
47 0.36
48 0.15
49 0.15
5 -0.23
50 0.15
51 0.15
52 0.15
6 -0.62
7 -0.62
8 -0.99
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 6 acceptor
1 8 cation
1 8 donor
4 4 6 7 18 cation
5 2 3 5 9 11 rings
6 13 20 21 25 26 27 rings
6 17 23 24 28 29 30 rings
6 6 7 12 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009A4B2100000001

> <PUBCHEM_MMFF94_ENERGY>
71.4582

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18194673779575975354
10483366 6 17844276023873572780
11421498 54 17973464104266490086
11578080 2 17536349103980102054
12128747 34 17533758431020266301
12422481 6 17844229754190320570
12633257 1 18263344989047106275
13583140 156 18188758458615747519
13636023 51 16372106863722332838
13965767 371 17487306318982042122
17921350 177 18338222770154578981
21860390 5 18410575071878592609
23559900 14 16916228733486705791
25222932 49 18189904287134056851
3044373 193 18337382770058788853
474 4 17988646277171540391
513202 73 17764573332050892858
550186 7 17257680213364705910
550186 83 17766020306236574305
56616090 278 18410581698986730413
5895379 119 17413292926151095680
6287921 2 17417539008302841325

> <PUBCHEM_SHAPE_MULTIPOLES>
575.25
8.9
5.68
2.99
20.23
2.47
1.13
4.28
-2.98
-7.27
-1.08
-1.02
-2.84
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1249.092

> <PUBCHEM_SHAPE_VOLUME>
314.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$