60363987
  -OEChem-04262406333D

 53 56  0     0  0  0  0  0  0999 V2000
    0.9828    5.5827   -1.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.2228   -2.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    1.7594    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.8975    1.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.5048   -1.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.4942    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.8102   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    2.1280   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.0772    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.3218   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    2.1560    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.0402   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3027    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    3.3034   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    3.3053    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.4605   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.0388   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    4.4592    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.7547    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.1835    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -3.0879    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -3.5165    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.2040   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.9687    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -0.5038   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.5942   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.1940   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -3.2844   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -2.5844   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    0.8892    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458    1.2488    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    1.0673   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.5877   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.6254    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.3028   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.9543   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    3.3224   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    3.3051    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    5.3691    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.0820    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.8499    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.5064   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -3.4395    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -4.2024    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -5.0065    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.5717   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -3.2048   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -4.3671   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -3.1353    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.0696    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    2.3300    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9080    0.9406    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765    0.7477    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 30  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60363987

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.18
11 -0.15
12 0.06
13 0.05
14 -0.15
15 -0.15
16 0.19
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 0.12
28 -0.15
29 -0.15
3 -0.57
30 0.57
31 0.06
34 0.27
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.37
6 -0.55
7 -0.18
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
5 4 7 8 9 11 rings
6 13 19 20 21 22 24 rings
6 23 25 26 27 28 29 rings
6 8 11 14 15 16 18 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>
9

> <PUBCHEM_CONFORMER_ID>
039914D300000002

> <PUBCHEM_MMFF94_ENERGY>
78.8464

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18115039502133742324
12156800 1 17332260697026126398
12293681 4 16825306121896566048
12633257 1 18343301431991031107
12788726 201 18121510059528590410
13135754 10 17544751236331709994
13583140 156 18262507204521776295
13642711 20 17613489670826059936
13965767 371 17846197952459249424
15210252 30 18127440923574386373
16114785 44 17190328125456826746
17921350 177 18412832369630270093
17974551 9 18260551121706703995
20600515 1 18059287665166577835
20764821 26 17836947602775556173
21756936 100 16680896277805762756
238918 7 17409634464217338299
3052486 1 17838913528911307281
35225 105 17191467172226731642
392239 28 17615406300087687323
469060 322 13210555375580928457
550186 83 18196672712593580289
6086070 43 18411128122676130535
7097593 13 18338785788890572195
8509985 295 18341049593364495087

> <PUBCHEM_SHAPE_MULTIPOLES>
604.01
7.76
6.61
2.33
13.69
6.33
1.11
-3.03
-3.73
-4.1
-1.44
-1.22
-0.7
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.621

> <PUBCHEM_SHAPE_VOLUME>
326.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$