54677714
  -OEChem-04192402253D

 49 51  0     0  0  0  0  0  0999 V2000
   -1.6698    3.6654    0.7200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    2.1568   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.1178   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.6392   -2.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    3.6608    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    4.7004    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -3.7224   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -3.0144    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.8472   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    2.5014   -0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    3.5897   -0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.5583   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -1.5218    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -0.1758    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.5638   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.8780   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.8691   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -2.5171    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.1420    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.2516   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.6180   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    2.1136    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -2.1851    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.8552    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    2.0106   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.9930    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -0.3339   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    0.7868   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.2307    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.7789    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -5.0406    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -3.5719    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    1.1732    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -3.6802    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -3.7967   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -3.3617   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -2.9671    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.5908    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    2.4426    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    3.9584   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    2.8685   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    1.0509    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    0.7202   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.0544    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.7861   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -1.5616   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -5.4385    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -5.0257    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -5.6826   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 30  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 27  1  0  0  0  0
 12 30  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677714

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.45
10 -0.35
11 -0.64
12 -0.55
13 0.12
14 0.03
15 0.03
16 0.05
17 0.62
18 -0.15
19 -0.15
2 -0.53
20 0.3
21 0.62
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.12
28 -0.15
29 -0.15
3 -0.57
30 0.78
31 0.28
32 0.15
33 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.42
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.37
5 -0.65
6 -0.65
7 -0.43
8 -0.57
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 12 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
6 13 14 18 19 23 24 rings
6 22 25 26 27 28 29 rings
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14

> <PUBCHEM_CONFORMER_ID>
034250D200000001

> <PUBCHEM_MMFF94_ENERGY>
75.2585

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.192

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18338232652947530154
12166972 35 17969221307748220207
12633257 1 18048041766270962168
131258 38 17685761828630076966
13583140 156 17702366365691240752
14068700 675 18335420213883774383
14659021 117 18337378341076983977
14790565 3 18409738387540175412
14844126 61 18335707074955151305
14856354 85 18197501727871904132
17492 89 18335983176548284083
20775438 99 17185578660617293267
20775530 9 18190477119553946619
21133410 171 17613945916834408875
22956985 138 17978503462398469553
23559900 14 18339067220881232432
3383291 50 18266462006323728425
3633792 109 17833539108013266813
392239 28 18342179972616084360
4403749 210 18269537383391307760
444735 79 18268134543855881136
4616759 239 17984400976988258346
463206 1 18264777734555996363
5309563 4 18196940087561747529
57527585 103 17460628924508354043
5924683 9 18339920390285274384

> <PUBCHEM_SHAPE_MULTIPOLES>
580.81
12.37
6.08
1.21
9.7
1.58
0
11.06
-2.58
-9.44
-1.18
-0.21
-0.6
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1237.859

> <PUBCHEM_SHAPE_VOLUME>
324.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$