60510459
  -OEChem-04242416073D

 66 69  0     0  0  0  0  0  0999 V2000
    4.5841   -1.8400    2.1575 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -4.3007    0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    3.1235   -1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    4.0315   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918    0.2471   -0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    2.2729    1.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.8409   -0.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.7508   -0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    0.8466   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    0.2526    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.2684   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    1.6749    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -1.1102   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990    3.6296    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.5686   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323    4.2305    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -2.4631    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -1.0980   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -2.8874    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.5221   -1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.4168   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -3.7294    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -3.9175   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.9661    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -1.0746    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.2434    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -3.1949    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.0610   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.6992    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    2.3344   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    2.7900   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    1.9724    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    2.5827   -2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    4.4202    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    0.9010   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    0.2323   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -0.3952    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -0.1221    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393    2.9214   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    2.6238   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.6247    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    2.2869    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -1.1507   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -1.8222   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9702    3.5971    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825    4.2859    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191    5.1391    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1636    3.5434    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3506    4.5263    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -2.8363    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.4005   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -3.5798    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.1468   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -2.4441   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.8147   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -4.9522   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -4.0628    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.6651   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    0.1036    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    2.2581    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    3.3436   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    2.3926   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.6987   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    5.4337    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    3.7818    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    4.4711    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 54  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  2  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60510459

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 0.27
11 0.27
12 0.27
13 0.41
14 0.27
15 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 0.57
23 0.24
24 0.05
25 0.33
26 0.05
27 -0.11
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.36
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
7 -0.55
8 -0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 acceptor
5 1 8 24 25 27 rings
6 15 17 18 19 20 21 rings
6 26 28 29 30 31 32 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039B50FB00000005

> <PUBCHEM_MMFF94_ENERGY>
101.2254

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 17896310321394939997
100830 2 18337397148459133405
10917259 69 18338801217505122500
11505856 67 18198897209680882623
12013929 29 18193838378736492292
12061779 8 18201722847084205769
12975358 362 18337688472302522609
13512321 179 18411688895207649216
13944108 23 18343019939881839906
14026016 13 18342745152090335153
14251764 75 18409447016030328114
14394314 77 18410855481957439741
155225 6 18413110545919149233
15840311 113 18125723392755579535
16067689 134 18341058445018428789
16096371 109 18043814174237867107
16112460 7 18411698781299489905
16992779 147 18262802839568033059
19053607 189 18271233997945593554
19302320 297 18266458694271109619
19309040 13 18272651281234952350
20691028 202 18341606027398945475
21772523 7 17897430711640237021
21792938 79 18045762522539623997
21792965 215 18191333549914535721
22122407 14 18411139151651415171
23569914 152 17844272670094204748
25025965 108 10950402971940929068
2748736 6 18343294843463693883
3388396 114 15961455089708563454
394071 54 18261669285770837007
4112364 45 18339369544398551621
4169191 19 18410003330744106637
4408954 64 17030203988183782370
44280116 191 18261971707936599092
5104073 3 18040148522397883523
57724786 102 18409438194553026734
5951187 136 18271534108865081550
6058803 2 18196626640602118542
6636735 143 16950280685976670875
6673363 416 17838897384235165927

> <PUBCHEM_SHAPE_MULTIPOLES>
666.02
23.72
7.09
1.85
23.98
1.9
0.14
35.42
-7.53
-4.05
-1.01
0.33
0.41
-6.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1401.844

> <PUBCHEM_SHAPE_VOLUME>
378.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$