70540809
  -OEChem-04242423513D

 45 47  0     1  0  0  0  0  0999 V2000
   -5.6523    1.2317   -0.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.6691    0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -2.0069   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -1.5853    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    3.1089    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.0873    0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.4514   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -2.0232    0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    0.4107   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.7248    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.6954   -0.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9092   -0.3612    0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0338   -0.4815   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9943    0.7283    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0673    2.0532   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.6990    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.3699    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.1656    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -0.3921    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.4470    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -0.1071   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809    0.2615   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.0258    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    1.0115   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    0.0082   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -1.2172    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -0.3568   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    0.6933    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.1767   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    2.1328   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -2.1714   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -1.3872    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    2.2006   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    3.9421   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    1.4033   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -3.5101    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.5635    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.8618   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -0.6856   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.6182    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -0.6021    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997    0.8962    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9588    1.1976   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1854    0.4226   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5021    1.9737   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70540809

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.46
10 -0.62
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.56
20 0.47
21 0.6
22 0.23
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.4
36 0.15
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.57
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 cation
1 9 donor
3 22 23 24 hydrophobe
3 6 7 17 cation
3 6 8 16 cation
3 8 10 20 cation
5 2 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 10 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
04345E0900000001

> <PUBCHEM_MMFF94_ENERGY>
55.9634

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.816

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894630391854669049
10835480 77 18341330097225163224
11646440 116 18342746213116107641
12236239 1 17775286037412145801
12730499 353 18410579457357121891
12916748 109 18408887313272402353
13533116 47 17775569706167806171
14170010 4 18408323302483424373
14790565 3 18410015394854294033
14849402 71 18270969063358321577
15183329 4 16845574206368934213
15196674 1 18337955692219155570
15375358 24 18340490062368552194
15849732 13 18113338617980635853
20157964 124 18272371970957921398
20281389 69 18040994025564551877
21150785 3 17346596391906515045
21521721 280 18412830200750816225
21792934 111 18335971000489917800
220451 1 17132113546485196301
22224240 67 17967531286200388003
23536379 177 16630527306903119363
23559900 14 18411983573003653370
3178227 256 18334306374935871113
335352 9 18409732838088741206
3472631 163 18261675969098151860
4340502 62 15936405637272311905
495365 180 17560508599778020474
5104073 3 18335704996375453674
59755656 215 18335419029042298623
59755656 520 17894627063851399435

> <PUBCHEM_SHAPE_MULTIPOLES>
449.38
19.28
2.24
0.92
32.33
0.15
0.12
7.51
2.39
-2.81
-0.1
0.19
-0.08
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.759

> <PUBCHEM_SHAPE_VOLUME>
260.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$