70042112
  -OEChem-05112407013D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.1730   -1.9043    0.1956 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2860   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.0442    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    1.6117    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.4232    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    0.5636   -0.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.3177   -0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5432   -0.2703   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5868   -1.5324    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.3527    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    0.4600   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.1244   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    0.5773   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.5983   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -0.3576   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -2.3855    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -1.3219    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    1.3034   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -0.1373   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    0.6443   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    1.5687   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.2082    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70042112

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.51
11 0.66
12 0.51
13 0.06
18 0.36
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.9
7 0.33
8 0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 11 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042CC20000000001

> <PUBCHEM_MMFF94_ENERGY>
18.9047

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040438789129443908
11062470 55 15791734100417876940
11543360 7 16128369436690187628
12119455 92 17895461566594181046
12932764 1 18261114045620951535
13380535 76 18412265038731429790
14325111 11 18408041805736042807
15219456 202 17749948852321777287
15775835 57 18334575737192274518
16945 1 18060132133035729103
170605 34 18342178873262809230
18186145 218 18413672413229380604
200 152 18130497566057254821
20279233 1 17749391434307345087
20645477 70 18265043640170822607
21028194 46 18334581247761870278
228727 97 17846500318214858073
23402539 116 17632855304722401468
23402655 69 18131632248924551180
23557571 272 17458067032667011687
57812782 119 17458346355574995295
6333272 397 18336830908713601160
7364860 26 18268712706056534598

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
6.53
1.48
0.98
0.05
0.54
-0.03
-1.57
-0.62
-0.61
0.17
0.75
-0.2
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.668

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$