5742497
  -OEChem-05042407573D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.6062    2.6922    1.0571 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.1624    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -0.4169   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    1.4662   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -2.1442   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.4421   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.0977    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.2569   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.0454    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.2541   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.6496    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.7329    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.3321   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    2.0701   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.4392    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.8297   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.6046   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -0.8811   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    0.2025    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -1.6228   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -2.6431   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -2.7239    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.6240    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -1.9309   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    0.3750    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.6069   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9095   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.6641    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.9170    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.1060    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    1.2205   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    0.1020   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -2.2648   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -2.9560   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  3  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742497

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
177
79
105
91
30
14
89
21
173
54
44
12
136
27
86
117
174
38
180
57
76
109
77
64
42
66
154
31
39
32
144
160
152
24
81
73
106
15
150
161
100
3
132
22
46
181
72
175
11
171
18
158
110
85
129
13
92
43
9
40
120
34
59
5
23
10
114
138
99
41
48
111
4
63
145
6
35
52
69
88
178
147
176
28
108
153
17
70
74
113
102
157
16
7
55
71
122
84
75
169
119
19
98
90
151
115
87
97
139
104
68
8
50
61
134
137
127
124
107
159
162
121
156
141
2
51
131
182
149
167
80
128
103
126
56
112
166
118
146
96
29
140
93
47
45
82
26
130
164
53
78
60
101
94
25
170
33
58
172
20
83
125
123
65
49
133
179
37
67
143
135
155
165
62
116
148
36
142
163
168

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 0.28
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.29
16 0.49
17 0.08
18 -0.04
19 0.14
2 -0.36
20 0.49
25 0.15
26 0.15
27 0.15
3 -0.36
33 0.4
34 0.4
4 -0.57
5 -0.9
6 -0.56
7 0.08
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
6 2 3 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
00579FA100000001

> <PUBCHEM_MMFF94_ENERGY>
59.0195

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271804649150136767
10759866 29 18261683678538094100
11578080 2 18263062376079103260
12363563 72 17917990585659429813
12553582 1 18342734130628967083
12633257 1 18130520686235357337
12788726 201 17988100936146897457
12824470 246 18410858745836542361
13533116 47 18053943133382987303
14576447 43 18333454231622408086
15196674 1 18412262874046339335
16752209 62 18342173332876368761
17977361 122 18342458089044348819
20291156 8 18410572885671562888
20905425 154 17842846520569176734
21634736 98 18336272318552749452
22646028 28 18411983541957609608
23227448 37 11026388046385360763
23559900 14 18201434805054838544
23598291 2 18188223017369064428
3004659 81 18334857216426834212
465052 167 18336837489168078971

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
8.77
2.77
1.2
2.86
0.1
-0.02
-5.3
0.86
0.36
-0.27
-0.65
0.43
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.966

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$