70479441
  -OEChem-05142421473D

 31 31  0     1  0  0  0  0  0999 V2000
    2.3152   -1.2946   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.3234   -2.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -0.1278    0.1081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6086    0.3234    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -0.6043    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.8349    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -2.0706   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.6883    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.1675   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.3154   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    2.1253    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.1974    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.7482    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.1943    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.6414    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.0915    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.7352    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.1617    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.5239   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -2.3230   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    2.4449    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.8788   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    3.1881    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.5378    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -2.3391    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -3.8227    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -2.6169    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.6761    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -1.4124   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    0.1375    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    1.5089    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70479441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
48
80
5
64
32
75
39
63
55
37
19
6
83
72
78
57
79
42
71
69
50
26
53
58
34
43
66
16
51
46
73
12
61
74
11
62
8
67
40
56
21
84
59
65
33
22
38
70
52
3
54
10
18
82
29
76
25
30
15
44
77
36
13
31
47
7
17
14
81
28
45
27
60
4
35
68
9
24
41
20
1
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
14 -0.29
15 -0.3
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.5
3 0.2
30 0.15
31 0.15
4 -0.14
5 -0.14
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 1 2 10 anion
6 4 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04336E5100000002

> <PUBCHEM_MMFF94_ENERGY>
33.7716

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17203314620574871632
12138202 97 18271511044452318789
12423570 1 9057569609192297445
12716758 59 18339653243413901911
13380535 76 18272922813108495288
13538477 17 17749963266047373747
13839132 238 18270957942975126976
13898156 1 17604161426897054719
14115302 16 17604986095363052243
15207287 21 18129645496027294055
15219456 202 17917992741685403228
15279308 132 18267593398607512522
15279308 16 17989202633690993472
15490181 7 18051971416491091249
15852999 172 18342172228642356375
16945 1 18334868220544516185
17357990 137 17532391789010332021
1813 80 16516243999724773026
18186145 218 18057046804861552561
19049666 15 18129391405603950026
20510252 161 18343299228488517369
20645464 45 18273211989209578577
20645476 183 17604164665714034343
20871998 184 18128249180637191531
21947302 44 17702944721306873384
22112679 90 17530972414130286134
232386 152 18042966656260829394
23402539 116 18270098219777389479
23557571 272 18342186612466653554
23559900 14 18269284482626269886
23598291 2 16950289524059432495
2748010 2 18201174224940892799
305870 269 18046053874769249017
3071541 236 18260829310816869251
68419 9 17605013552782715166
6992083 37 17458620116405411494
7364860 26 17692524521104306315
75552 356 18335410313746429760
77492 1 17385448721425770212
81228 2 18338528542166925539
88987 49 18334585650061007972

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.47
2.24
1.44
3.8
1.03
0.67
-1.25
-1.64
-2.08
-0.61
1.15
0.31
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.866

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$