60578109
  -OEChem-05092423103D

 56 60  0     0  0  0  0  0  0999 V2000
   -0.7965   -1.8523   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.6337    2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    2.8550    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    2.2580   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    2.3162   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    1.5251   -0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.3945    1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.6060    1.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.3737   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.0416    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.2141   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3409   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.1786   -2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.5143   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.8567    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -0.4522    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.7392   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.9080    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -1.4792    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.6559    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -1.9254    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    2.7315    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    3.0722   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -2.5838    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    1.1021   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.1989   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -0.1949    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -0.2867   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519   -1.0745    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -1.1661   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133   -1.5601   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.1442    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.7843   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.9421   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.4496   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.4809    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -2.1227    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.9398   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -1.2183   -3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -0.8618   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -2.5432   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    2.5119   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.0312    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.4025   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    2.2742   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.6817    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.0051    3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.8604   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    4.1305   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -3.6088    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -2.1087    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    0.1659    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.0021   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -1.3816    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -1.5448   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054   -2.2450   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  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 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60578109

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
117
112
130
57
94
100
170
119
34
89
128
33
60
105
55
29
136
127
143
28
70
99
69
149
162
39
92
101
175
56
104
141
80
145
103
166
138
49
73
152
65
32
121
108
51
43
63
160
4
113
161
169
96
146
5
53
165
24
74
64
111
37
31
38
132
147
131
83
171
76
48
67
102
107
44
174
110
139
9
168
88
7
52
78
158
148
90
153
106
6
2
123
36
42
17
140
71
163
125
40
120
109
155
134
177
47
10
164
66
81
68
59
93
50
46
167
142
156
16
61
41
144
150
116
157
58
27
19
77
54
75
62
135
18
20
114
137
45
122
3
35
11
95
159
26
87
25
172
124
86
12
118
129
84
8
154
82
97
173
22
91
23
14
21
115
176
85
126
98
15
79
13
151
133
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.57
23 0.32
24 0.56
25 0.46
26 0.05
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.73
44 0.15
45 0.37
46 0.15
47 0.15
5 0.58
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.71
7 -0.42
8 -0.23
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 8 25 cation
5 1 2 19 21 24 rings
5 5 6 7 8 25 rings
6 16 17 18 19 20 21 rings
6 26 27 28 29 30 31 rings
6 9 10 11 12 13 14 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>
039C593D00000001

> <PUBCHEM_MMFF94_ENERGY>
71.4918

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18041268877612112233
10670039 82 18188494575429500798
108634 29 18409453617758545796
11285246 1 17695094113848728558
11513181 2 18122627145783091014
11828532 37 18264213689370460591
12107698 1 18272652350375301356
12166972 35 18040156227230647741
13165053 137 14528504787677308535
14787075 74 18408322198359999885
14931854 50 18260830384315977070
15001296 14 18197485441382310495
17492 54 18040716965481665441
17909252 39 17194025083372154647
18603816 31 16336144987238142462
19311894 1 17912654497095897224
19319366 153 17822002129828500010
20028762 73 18272368672196854238
20775438 99 17840281635083570863
208703 8 18129933598756065871
22393880 68 18336538322767597133
404807 78 16734121222345911507
463206 1 18265329685314164377
484989 97 17969794157754454131
563151 248 17486806024486003225
6669772 16 18045207486965736048

> <PUBCHEM_SHAPE_MULTIPOLES>
595.45
12.79
3.3
2.01
8.25
1.92
0.18
-5.54
6.82
-0.05
-1.1
-0.69
-1.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.072

> <PUBCHEM_SHAPE_VOLUME>
321.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$