53346482
  -OEChem-05241316343D

 68 72  0     0  0  0  0  0  0999 V2000
   -6.7859   -2.5436    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    1.3896   -2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    2.3019   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    3.7029    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610    1.0727    0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.4677   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    2.5499   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -0.7571    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.9592    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -1.4808    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    0.5506    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.6933   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.5503    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.5829   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.4613   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.6518    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    1.9255   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.9100   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    2.7278    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.1500   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    2.3456   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -5.3784    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -4.1707   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4521    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -1.8889   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -3.0614   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.7545    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.8064    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    3.0915   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    2.4043    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    2.6894   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -3.0193   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -4.1919   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -0.3519    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    0.7514    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -5.1183    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -5.9512   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585   -0.6846   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774   -0.9644    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156   -1.8620   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -2.6060    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.7637    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    0.4280    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.2706    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.7269    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -0.8591   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.4841   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    4.5154   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    3.8140   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -6.1697    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.3141    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0055   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.1085   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    2.6091    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.8595    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    3.3549   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -2.9809   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -5.0823   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.1773    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    2.6459   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -1.1326    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    0.8324    3.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -5.2587   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -6.8878   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -6.1625   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -4.3933    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -4.7298    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -6.0467    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 18  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  2  0  0  0  0
 14 20  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 50  1  0  0  0  0
 23 32  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 51  1  0  0  0  0
 25 32  1  0  0  0  0
 25 52  1  0  0  0  0
 26 33  2  0  0  0  0
 26 53  1  0  0  0  0
 27 35  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53346482

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.52
10 0.26
11 0.3
12 0.44
13 0.12
14 0.44
15 0.69
16 0.09
17 0.54
18 -0.14
19 0.54
2 -0.57
20 -0.14
21 0.09
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.57
45 0.37
5 -0.73
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
7 -0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 22 36 37 hydrophobe
4 1 8 9 10 rings
6 13 16 24 27 34 35 rings
6 18 23 25 26 32 33 rings
6 20 21 28 29 30 31 rings
6 6 7 13 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E00B200000001

> <PUBCHEM_MMFF94_ENERGY>
102.9166

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17829050154719967984
11285246 1 17178583073513759155
11443803 9 17897183505874777948
13561361 72 18409169947811220163
1361 2 18338527459962033731
14537116 161 8285941033970882707
15320291 9 17474668837950568695
15444296 8 16154252923971253871
15475509 84 17617631681994669650
17909252 39 17906455420246651098
19315092 285 17628616579912580769
19611394 137 17114082376061073154
20764821 26 18118150020249145635
20775530 9 17545331773848491940
21133410 58 18046336716368908255
23572383 38 18335977559242484709
44426695 316 17842862145903176739
4616759 239 15745545447193748930
50080093 196 18126836321529535479
50742298 180 17970067957941319915
57527306 92 15895892297755305876
57676310 18 17837780281440223075
59444896 2 17533783969365599148
6176135 31 18339648940373857427
86090 222 18341341023616312779

> <PUBCHEM_SHAPE_MULTIPOLES>
723.02
13.65
8.08
2.14
25.6
11.72
0.43
1.17
8.48
-0.66
-1.2
-2.17
-0.8
3.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1571.461

> <PUBCHEM_SHAPE_VOLUME>
392.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$