70271205
  -OEChem-04182420123D

 42 42  0     0  0  0  0  0  0999 V2000
    1.5232   -1.0939    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    1.5884   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -4.0080   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -2.4972   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.9396   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.0193    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.8178    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.7988   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    2.6925   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.1781   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    3.5474    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -0.3505    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -2.0357   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5878   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.2431    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.1816   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    1.0092   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -2.8254   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.2102    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    1.3711    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.3287   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    1.5892   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.6309    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -0.6368    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.1802    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    2.4514    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.0618   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    3.3443   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    4.2130    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952    4.1653   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    2.9231    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.5162   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.7308   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.1146    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.7768   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.8338    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.2416    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -1.7339    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.8025    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.3126    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    1.9042   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.5751   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  3  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70271205

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
89
58
83
42
101
73
74
71
25
14
107
27
40
13
104
70
97
5
111
11
79
64
60
81
57
17
62
93
80
53
52
84
103
69
78
48
59
32
61
50
95
108
98
2
20
54
43
4
87
23
37
100
45
30
91
96
105
31
16
55
72
75
77
44
90
85
82
110
67
92
86
6
10
26
109
24
66
88
102
34
36
8
22
49
94
106
63
47
12
99
3
65
41
28
33
39
18
46
9
38
68
56
51
7
15
21
19
35
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.03
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.71
19 0.28
2 -0.36
20 0.28
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
42 0.5
6 0.14
8 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
5 5 6 7 8 9 hydrophobe
6 10 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043040E500000001

> <PUBCHEM_MMFF94_ENERGY>
65.2888

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17458623376844895008
11135609 201 18059588936244194737
11640471 11 18259708908146405453
12107183 9 18264765472656007272
12236239 1 18043808908095979542
12500047 106 18343303673578837972
12633257 1 15430333450189254865
12788726 201 18265324179024088699
13583140 156 17560794485770630650
13955234 65 17762637096716655145
13965767 371 18187928309365980420
15209294 21 18260266378275730812
15842332 3 18115568435814505738
16752209 62 18271234019500018343
17539 30 18057318599287797319
200 152 17752476835496550454
21426921 1 18268995464932470246
23402539 116 18053663852327528430
23557571 272 17988090009744405484
23558518 356 18046351000317337452
23559900 14 17988938747512448748
23598288 3 18409161138875825731
23598291 2 18187351126075601858
25147074 1 18187628224527941802
266924 1 18188196719073242930
3004659 81 11527654246764816505
7808743 9 18411703196484107425
7832392 63 18334862714396579380
88987 49 18272358802303595770

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
9.19
3.84
1.6
2
2.54
0.78
-10.83
1.27
5.76
-0.9
-1.5
0.46
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.108

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$