60481545
  -OEChem-04192402483D

 61 64  0     0  0  0  0  0  0999 V2000
    4.2014   -0.5840   -0.8456 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.6182    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    1.1599   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    0.5004    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -3.2689    0.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    0.0431   -0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.6999    0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -4.7090    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -3.3234   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -4.6616   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.4236    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648   -0.5670   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    1.5842    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.0674   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    1.0141    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    0.8019    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -0.4539    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -2.8586    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.2980    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.6051   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.3804    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    1.5975    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.9044   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.4006    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.1286   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.9997   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5682   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    1.5852   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    3.3276    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    2.9132    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    3.7843    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -4.8457    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -5.5162   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -3.2857   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -3.0392   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -4.9081   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -5.3219    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -2.1219    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.5333   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.4186   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -0.1960   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    2.1933   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    2.2518    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495   -1.5985    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -1.7926   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    1.8467    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364    0.5500    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3396    0.3709    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158   -0.9669    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -1.1510   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.4445    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    0.2331   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.2410    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.9310    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    1.9802    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.7266   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    2.0543    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    0.9233   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    4.0221    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    3.2691    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    4.8186    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60481545

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
130
11
39
160
153
145
9
111
109
88
166
146
96
156
150
18
63
125
27
131
163
83
56
48
7
31
110
148
57
119
5
122
24
14
112
54
4
135
162
103
91
80
81
19
101
134
118
72
77
13
128
64
85
82
152
71
35
23
84
49
65
157
123
60
161
10
141
117
62
46
95
12
47
94
142
28
74
168
97
158
45
8
87
92
70
116
90
129
36
133
20
139
155
149
6
26
51
100
21
50
30
140
37
143
59
17
136
32
169
93
105
67
104
43
115
98
164
147
76
44
33
137
127
78
167
154
41
16
40
114
107
108
34
120
113
121
99
159
144
102
75
126
61
66
68
22
2
55
73
132
165
89
151
106
29
38
79
25
42
86
124
52
3
138
15
58
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 0.3
11 0.3
12 0.37
13 0.37
14 0.27
15 0.27
16 0.1
17 0.27
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.29
22 -0.15
23 -0.15
24 0.12
25 0.1
26 0.09
27 0.54
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.84
5 -0.66
51 0.15
52 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
7 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
1 7 donor
5 5 8 9 10 11 rings
6 16 19 20 22 23 24 rings
6 25 26 28 29 30 31 rings
6 4 6 12 13 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
039AE00900000001

> <PUBCHEM_MMFF94_ENERGY>
99.9882

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18267022753006918953
10816530 23 18048598411091132600
1100329 8 18411134745832302290
11014199 57 17475235696160737770
11135609 187 18410854395214214817
11135926 11 18338227259059450351
11621639 148 18339070481863723338
11719270 70 18409726291798939785
12107183 9 17837499544258430049
12156800 1 17693345126409546658
12522641 33 18334576883996060741
12597179 24 18114748234552553867
12788726 201 17418383475971864273
12977781 61 17750255706323849891
13533116 47 18409733936830339481
1361 2 18409167722827984152
13692114 37 18201151166105466726
13785724 45 17767413374389223462
14028597 1 17917726690548053161
14394314 77 18341615954012696289
14675020 138 18341598361578778352
15001296 14 18411134749246639511
15119646 104 18412265000556200483
15351339 4 18196357341936163443
15400415 2 18266457792296718116
15483637 11 18049724323745797842
15927050 60 18269552917428603190
16993438 75 17974010845045465955
17138139 8 17771886484064832966
18365409 1 18122630715132431926
19319366 153 18343294894549776926
19427546 62 18193840564447415332
20028762 73 18200594701104705006
20511986 3 17846207886576953229
21197605 99 18336269032555349027
21285901 2 17458062629682397180
4073 2 18265336294936608153
4093350 32 18334295345180436185
4149490 64 18261116271073569907
4340502 62 18339359768509933436
4403749 210 17903079172679198264
5309563 4 18049159965385637602
653340 110 17763175144381161368
9777508 108 17979913041106881720
99344 41 18410853291481082633

> <PUBCHEM_SHAPE_MULTIPOLES>
610.15
17.71
5.64
1.03
34.39
7.34
-0.07
-7.08
0.77
-10.26
0.85
0.08
-0.26
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1279.983

> <PUBCHEM_SHAPE_VOLUME>
346.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$