56297608
  -OEChem-05042401213D

 52 54  0     1  0  0  0  0  0999 V2000
   -6.1456    1.0810    0.4095 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.3623    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786   -2.3036   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.3209   -0.4706 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6429    0.8946    0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -1.5166   -0.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.5969   -0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3926    1.8280   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    1.4574   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.0484   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    2.6977   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -0.8967    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.7495    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.4954   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -2.7610    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.1895    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -3.3828   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.1272    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.8159    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    1.3621    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.5200    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    0.7163    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.6537    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.0609   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -1.3505   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -0.2496   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    2.0810   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    1.5802   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.6909    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    1.2370   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    3.4180    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    3.8612   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    2.5202   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    3.5473   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -1.6512    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.7142    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.6276    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.1258    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -0.7853   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.7346   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    1.8355    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -3.4950    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -2.5240    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -2.6866   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   -4.2860    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -3.6613   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.7828   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.1102    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    2.6140    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -2.4476   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    0.5002   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.0368   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56297608

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.33
12 0.27
13 0.3
16 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 0.1
23 -0.15
24 0.29
25 0.57
3 -0.57
4 -0.81
41 0.37
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.37
6 -0.55
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 1 6 21 22 24 25 rings
6 18 19 20 21 22 23 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
035B088800000001

> <PUBCHEM_MMFF94_ENERGY>
44.6625

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341899639969357441
10670039 82 15502654845666204438
11135609 99 17917706895197272942
12107183 9 18122917425621963912
12166972 35 18413108342817308360
12236239 1 18411701002272244537
12403260 363 18412832356618969072
12645989 146 18335987480389877428
13533116 47 18410856585990108528
13782708 43 16917063412872162095
14068700 675 18269839723318967232
14347332 77 18341332206106625617
14528608 73 18261107530403691045
15183329 4 18334858311712066524
15420108 30 17258508738901694840
1577012 14 18412833494600738033
20028762 73 18343301423459846710
21033648 29 15430032193057051509
21521239 73 18408318912699800283
221357 26 17967812726258464052
22224240 67 11815600970680892790
23081809 10 18272938240974096025
23522609 53 17914364439730749041
23559900 14 18411976996353701952
29717793 49 18410857659462738196
3004659 81 18411981347677746914
439807 62 18272088340393438031
5104073 3 17203611514531492811
5283156 175 18343019987179279411
54076057 255 13334744522485825758
559249 180 18201155464929892931
59682541 52 18187088369061680804
7495541 125 17561364010638825385
96874 4 18341044108770964170
9971528 1 18259708900347988996

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
20.32
3.19
1.15
1.91
0.5
-0.07
13.14
-5.05
-6.34
-0.83
0.7
-0.24
-2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.147

> <PUBCHEM_SHAPE_VOLUME>
284.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$