303873
  -OEChem-05032418263D

 55 56  0     0  0  0  0  0  0999 V2000
   -2.0406    2.0661   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -3.1065    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.8193   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.3388   -1.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.3913   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.8321    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.2466   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    0.3134   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    2.0718    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -0.8065    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.5046   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.7843    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.4335    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    1.0221    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -2.4576    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1360   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.8792   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.4217   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.4237   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -0.9266    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9158   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    1.3531    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -1.3465    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    0.9323    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -0.4147    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    1.9784   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    2.0978   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    1.5236    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.7756    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.2563   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    1.0270   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.8130   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.3725   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.4967    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.8202    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -1.5931    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -0.3768    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.2640   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.0307   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3855    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.0132    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.6529    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -1.9190   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.3288   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.3965    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.0884    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.7513    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -3.2686    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666   -2.8950    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -1.9957    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -2.1913   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    2.4092   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -2.3916    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538    1.6562    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -0.7396    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
303873

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
92
101
74
119
43
4
54
39
89
6
81
64
69
34
156
109
82
33
126
118
88
57
121
141
18
7
155
11
65
79
113
150
138
105
116
17
108
117
164
72
21
122
78
136
49
26
31
163
144
58
36
5
68
3
102
77
9
120
149
91
47
27
83
157
103
29
98
131
14
16
38
145
25
154
62
147
71
106
53
12
55
85
60
28
158
59
152
151
37
51
135
50
111
80
97
45
44
93
140
100
129
107
159
127
146
15
23
125
24
90
112
41
61
139
124
137
30
67
13
19
99
115
22
110
10
134
123
128
52
73
94
84
35
42
161
87
86
95
96
40
46
148
130
160
20
2
56
114
63
32
48
133
8
104
162
76
66
70
153
132
143
142

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.37
16 0.11
17 0.47
18 0.09
19 -0.14
2 -0.57
20 0.09
21 0.47
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.81
4 -0.87
44 0.4
5 0.27
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 16 17 18 19 20 21 rings
6 18 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0004A30100000001

> <PUBCHEM_MMFF94_ENERGY>
41.5377

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18413387648455589554
11456790 92 18059868242335507403
11595378 159 17967529086871554045
11646440 116 16272212989701670706
12236239 1 17458069295867038781
12467345 10 18261955154846978010
12553582 1 15791720936633401700
12596602 18 17313957449529082761
12633257 1 17703791465656508486
12778500 126 18336267842680018592
13402501 40 17775289378274729657
13533116 47 17603875537110858052
13668630 136 16153715349122511763
13782708 43 17987801946483444551
14251751 18 18409727370405508194
14341114 176 18407760344018897524
14420673 8 18261956245885137754
14840074 17 13912323486583039611
15238133 3 17989215823736129796
15295992 7 17775278417190843560
15537594 2 14562528513446290864
1813 80 16443063898466336022
21298829 104 14908190732934931003
21344244 181 16226054358345284058
23559900 14 18269579223997075821
24893992 56 18273500066505825089
4098825 35 18334858355432379656
5104073 3 18272093858640059723
8509985 295 17846499240536808228

> <PUBCHEM_SHAPE_MULTIPOLES>
492.79
15.12
2.41
1.99
7.57
0.78
-0.14
6.17
-5.14
0.74
-0.77
1.67
-0.62
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.653

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$