70542196
  -OEChem-04262418163D

 42 43  0     0  0  0  0  0  0999 V2000
    1.3163    3.8905    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.8385    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    4.9098    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.2202   -2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.9475   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -2.3698   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.8021    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.5121   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    2.9140   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.7756   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.3872    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    2.7890    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    1.5256    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.6945   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    4.2582   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.2500   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.3789   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -0.6545    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -2.9124    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.1878    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   -2.3168    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    3.6699    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.4274   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -2.7436    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.9752    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925   -1.9126    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.8683   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.3591    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    4.8748   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    4.1801   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -2.8620   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.2243    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000   -3.7915   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.7246    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -2.7321    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.2141    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.1027    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    4.6525    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    5.7810   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -3.4784    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -3.9315    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.6979   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70542196

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 -0.15
11 0.08
12 0.08
13 -0.15
14 0.4
15 0.42
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 0.28
23 0.71
24 -0.14
25 -0.14
26 0.71
27 0.15
28 0.15
3 -0.68
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.57
6 -0.65
7 -0.57
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 26 anion
6 16 17 18 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434637400000001

> <PUBCHEM_MMFF94_ENERGY>
100.353

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15476241131708560687
11578080 2 17968086547603317493
12553582 1 18410863161158342631
12788726 201 18118992224686707454
13140716 1 18410573977099833577
13533116 47 18118978129506622411
13965767 371 17697922273241795873
14739800 52 17129868467984041681
14787075 74 18187086191498060834
14790565 3 17760089913952742964
14844126 61 18120076304423577970
17492 89 18193562401149141419
1813 80 18342471347366285998
18785283 64 17975412730843983938
20028762 73 17188689182958540142
20101258 96 18410854330599261734
20739085 24 18120651593749234705
21049683 271 18117009968488373102
23557571 272 18053945057132463550
23559900 14 17895751915421984719
23598288 3 18195528099678006366
3421961 26 18336830917488379507
3759504 43 17615123291511791420
4409770 3 18046911472559321469
474 4 17619353542868296489
59444896 2 17547349613983255464
7097593 13 18269002054098429211
9981440 41 17479708560590759646

> <PUBCHEM_SHAPE_MULTIPOLES>
493.98
8.04
6.14
1.35
2.1
7.29
0.06
-10.54
-2.71
-4.23
-0.11
0.66
0.07
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.613

> <PUBCHEM_SHAPE_VOLUME>
269.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$