3634961
  -OEChem-04262408043D

 59 63  0     1  0  0  0  0  0999 V2000
    6.0257    2.8324   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -3.2996    3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.9399    2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.9554    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -2.3760    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.3713    0.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.8315    0.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -0.8634    0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6196   -0.8704    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.3560    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.6202    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.2316   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.9568    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.1534   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -2.3251    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -2.4612    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.7348   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    2.4440    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.4161    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -0.1071   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -2.4710   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.1109    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.3784   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -2.7422   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.6960   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    0.1683    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    1.5819    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    2.0177    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -1.9860   -5.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514    2.5403   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    3.3543    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    3.8930   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    4.2901    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.2088    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.6654    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.6881   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    1.1443    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.0838    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    0.3970   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.0209   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    2.7823    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.6469    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    0.9417   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.0897   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.3203    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807    1.6750    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9244   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -3.3054   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.4455   -3.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.7726   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -3.7428    3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.5242    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -1.9868   -5.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.2379   -5.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -2.9607   -5.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132    2.2466   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    3.6543    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    4.6440   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    5.3465    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 51  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3634961

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
122
95
114
45
3
77
146
132
35
44
135
78
13
156
162
142
159
112
161
49
70
10
91
124
71
147
130
31
99
150
133
1
134
104
16
32
129
14
100
141
158
19
115
86
55
98
93
59
20
131
28
113
119
88
54
8
30
87
155
123
50
74
106
144
5
34
11
90
57
102
73
2
42
118
81
64
85
96
36
149
94
128
145
92
33
151
46
139
143
126
154
79
9
37
110
65
52
148
153
62
17
69
15
157
21
121
101
108
43
67
137
24
103
41
117
25
22
138
60
83
48
6
80
125
53
120
97
23
82
47
140
39
75
136
116
76
61
105
12
111
40
72
56
84
58
127
38
7
63
27
152
51
107
89
109
160
4
68
26
29
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 0.27
11 -0.12
12 0.27
13 0.27
14 -0.14
15 0.62
16 0.09
17 0.28
18 0.28
19 0.64
2 -0.53
20 -0.15
21 -0.15
22 0.05
23 -0.15
24 -0.15
25 -0.14
26 -0.15
28 0.14
29 0.14
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.28
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.45
52 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
7 -0.81
8 0.58
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
5 4 22 26 27 28 rings
5 6 8 11 15 16 rings
6 1 7 12 13 17 18 rings
6 14 20 21 23 24 25 rings
6 27 28 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0037771100000012

> <PUBCHEM_MMFF94_ENERGY>
71.761

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.931

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17560260101302005609
11578080 2 17128776468592033331
11582403 64 18342458110297684870
11763715 3 17326076421019524614
12107183 9 17968083185197527064
12128747 34 18265075586496130062
12422481 6 16081085944291773748
12788726 201 17537472838321372570
13383661 66 14545594991414223181
13994607 96 18338515351768659717
14068700 675 17317612324690180435
14675019 173 17339270539452858999
14739800 52 18335975407279188792
14747281 78 17697072195227385653
15163728 17 17916320363103951289
15968369 153 17838902877915568824
16114785 44 18199179779789012904
17980427 26 18189602857233321634
21756936 100 18337386154075896864
21860390 5 17764301747855518763
23559900 14 17053577410830049157
25223398 141 17128699485418890967
26353 1 16551676057496452543
27425 322 17837495155619387541
376196 1 18198351658143474580
4173938 77 16544422085399664897
44249763 50 17630595929272858288
44802255 64 17917163800792726476
497634 4 17460315688606892404
5223283 242 16259557297993609685
550186 7 18340503247369310558
5951187 136 17621322334281289837
7288768 16 18113615711943154568
9981440 41 18113344102327085721

> <PUBCHEM_SHAPE_MULTIPOLES>
639.82
10.38
5.07
3.84
12.92
2.59
-2.98
16.8
-0.77
-2.58
-1.38
-0.32
-5.98
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1409.585

> <PUBCHEM_SHAPE_VOLUME>
344

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$