26888667
  -OEChem-04192404113D

 63 67  0     1  0  0  0  0  0999 V2000
   -4.8807    1.4566   -0.3385 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    1.7399    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    2.2244   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.0159   -2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.3229    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    2.0747    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.2107   -0.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.4704   -1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.2939   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -1.5247    2.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    2.1119   -0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.6315   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.1430    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -2.0271   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -2.5460   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -3.0314   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.5196   -1.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3197   -1.8887   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.5315    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -1.8029    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.3264   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.0139    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    1.4663   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.7931   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    2.5063   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.3277    1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -1.8334    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -1.5039    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.8508    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    2.2077    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    1.3857    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -2.3422   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.6471    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.9653    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -2.4774    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -2.2915    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    0.0571   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.6378   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.1783    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.8169    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -2.3547   -3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -1.9979   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -2.5447   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -3.2408    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -3.1748   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -4.0051   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -0.5713   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -2.4427   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -2.4699   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.0608   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    1.9496   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    3.4600   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    2.6002   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    1.1209    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601   -1.2832    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -1.3410    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -2.4915   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.2461   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.2251    3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    1.6740    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.8186    3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -2.7277   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -2.3984    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 50  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 56  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 58  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 22  1  0  0  0  0
 20 28  2  0  0  0  0
 22 27  1  0  0  0  0
 22 32  2  0  0  0  0
 24 29  2  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  1  0  0  0  0
 26 54  1  0  0  0  0
 27 34  2  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26888667

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 0.03
11 -0.55
12 0.36
13 0.36
17 0.36
18 0.18
19 -0.01
2 -0.65
20 -0.18
21 0.57
23 0.69
24 -0.15
25 0.36
26 -0.15
27 -0.15
28 -0.3
29 0.12
3 -0.65
30 0.57
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
5 -0.57
50 0.37
51 0.15
54 0.15
55 0.15
56 0.27
57 0.15
58 0.37
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.85
8 -0.42
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 10 20 22 27 28 rings
5 8 9 17 21 23 rings
6 19 24 26 29 31 33 rings
6 22 27 32 34 35 36 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
8

> <PUBCHEM_CONFORMER_ID>
019A49DB00000001

> <PUBCHEM_MMFF94_ENERGY>
58.6078

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.159

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 18191599746880819956
11285246 1 17696220031056980374
11796584 16 18273218577747913693
12147406 95 17340372189942290807
12156800 1 17627760305731759594
14117953 113 17761484790855017703
14840074 17 18266188244902643761
15001296 14 18411418423246423861
15297060 5 17917435285074703867
15721738 202 18411422856169819971
15968369 153 18343015640915027987
17138139 8 18270112568740905438
17492 54 18043553650163639224
17909252 39 17987800855076370018
20511986 3 18261668178212262133
20764821 26 17822018605274801353
21033648 29 14273736209965808807
22393880 68 18409446981807597093
23559900 14 17346595292226621673
238 59 18187092727952696480
3052486 1 18271518723938753058
3298306 158 17822305573404466064
444735 86 18126271172383319343
463206 1 18409168792565348329
508706 21 17749403580163524531

> <PUBCHEM_SHAPE_MULTIPOLES>
690.46
12.92
3.86
2.36
5.61
0.5
0.29
0.38
-4.87
1.14
0.21
-0.17
0.49
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1490.352

> <PUBCHEM_SHAPE_VOLUME>
380.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$