60373498
  -OEChem-04252406593D

 52 54  0     0  0  0  0  0  0999 V2000
   -1.7971   -3.1942   -1.5774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    0.8861    1.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.8412    2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.8475    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.2772   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -1.3263    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.9441   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.1945    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    2.6621   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.5109   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -0.9269    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.4914    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.6580   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.5637    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    1.7513   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -2.0129   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -2.0726   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -2.6484   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    3.8570   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.0444   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.4505    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.5177   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    3.0974   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -1.3930    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -1.8977    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -2.4600   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.3485    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.6847   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.6844   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    4.0241   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.4218    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    1.1149    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    3.2312   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    2.9944    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.8790   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.8873   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -1.4779    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    4.1635    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.9315   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -3.0661   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    4.6767    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.4519   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.0737    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -2.9426   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    3.3248   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -2.8497   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.4800    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.1517    3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.0553    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -0.7988   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    0.2093    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -0.5763   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60373498

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 -0.14
11 0.24
12 0.57
13 0.05
14 -0.15
15 -0.15
16 0.05
17 0.33
18 -0.11
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 0.08
26 -0.15
27 0.28
28 0.28
3 -0.36
35 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
45 0.15
46 0.15
5 -0.73
6 -0.57
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 13 17 18 rings
6 10 14 15 19 20 23 rings
6 16 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
039939FA00000001

> <PUBCHEM_MMFF94_ENERGY>
77.1338

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337675217526661405
11513181 2 18129381656534708062
12422481 6 18266150938959090864
13122387 1 18049444738517267669
13140716 1 18409459102521687467
133893 2 17751621355077531159
13583140 156 17458624454897503811
14955137 171 18265634120442461922
15001296 14 18337955726193700789
15297060 5 17841998780198358424
17093844 170 17474105402027045749
18336668 15 18114187402165683116
19930381 70 16969707174310536335
20905425 154 18339650060832573661
21033648 29 17915724393679296883
3052486 1 18190460459296794598
338550 245 18261960742758075652
35225 105 17249458722479129954
3524813 1 17914601766273990691
57091435 65 18337111279793967945
581034 39 17912622882052030936
5895379 119 18131081436522100702
6287921 2 18272929448780337154

> <PUBCHEM_SHAPE_MULTIPOLES>
552.51
8.15
5.41
1.82
2.89
2.95
-1.3
-0.53
-0.62
-1.53
1.85
-0.79
-0.48
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.808

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$