52107935
  -OEChem-04232417313D

 50 52  0     1  0  0  0  0  0999 V2000
    0.0163   -1.5297   -1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.0748    1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    2.8002   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.0137    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.8643   -1.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.7828    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.2855    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.7584   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.5777   -0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5830    0.2723   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.5891   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.8623    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.3021   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    4.0967   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.6991   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.4724    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.0754   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.5014    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.4240    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.1432   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.3848    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -2.5267   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.0100    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -3.1520   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -3.3936    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    2.1681    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.2971    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.3914   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.0943   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.5393   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.5178   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.2045   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    4.3711   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    4.6623   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    4.4178    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.1526   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.9885    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.9120    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -1.8300   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454   -0.8148    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -2.3520   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -3.2290    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -3.4521   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -3.8806    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    1.4940    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    3.2002    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    1.8646    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -3.3744    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.7500    3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.9357    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52107935

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.15
11 0.26
12 0.23
13 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.05
6 -0.57
7 -0.73
8 0.01
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 10 12 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
031B1A9F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.8235

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18041558014773712573
12156800 1 16083936033376885234
12422481 6 17912329110769120674
13032168 30 17534924982196712747
133893 2 18268404898413299261
14787075 74 18189917352129367062
14910302 57 13264883718421117952
19930381 70 18409164398549781314
20028762 73 17694506244737551023
20764821 26 18192448574067371782
20905425 154 18270125587108903460
21421861 104 18270701791732196985
23419403 2 18188197694357386613
23728640 28 17766551731246191096
3411729 13 18272379672014047009
35225 105 17684920693686266660
392239 28 18118127970330400514
57527452 28 16612150180529620410
6287921 2 17988635255795328898

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
7.14
5.08
2.02
2.34
2.07
0.21
-1.02
-2.26
-6.13
-0.88
-0.01
-0.78
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.318

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$