71314436
  -OEChem-04262402263D

 33 33  0     1  0  0  0  0  0999 V2000
   -5.0217   -0.0311   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.5336   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -0.9500    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    0.2262   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.5157    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.2894    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.7228    0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1869   -0.2316   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.1053    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -0.5234   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    0.2973    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.1209   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    1.9548   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    0.9256   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.4044   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.7259   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.4248    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    0.9872    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.7060   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    0.9892    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.6813    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -1.0033   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.0930    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.8389   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    0.6150    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.1325   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    2.3277   -0.4356 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    2.7694   -0.3689 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    1.7191   -1.6650 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8822    1.3752   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.5759   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.7035    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -0.7665   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  3  27   2  28   2  29   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
28
23
79
29
16
83
78
14
85
19
3
61
77
43
66
74
69
15
59
6
68
31
50
46
73
21
11
37
39
18
5
71
80
32
81
48
17
60
58
10
75
63
25
47
30
27
53
55
4
40
24
12
7
76
49
56
84
35
41
44
42
72
45
64
54
82
26
22
51
67
2
8
57
9
13
34
52
33
20
62
38
36
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
15 0.66
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
33 0.5
5 -0.14
6 -0.14
7 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
6 5 6 9 10 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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04402C0400000001

> <PUBCHEM_MMFF94_ENERGY>
26.3415

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16415478281613298056
11132069 177 15357702972333578274
11401426 45 15502374534440896947
11543360 7 18409449185051739426
12032990 46 16559029402289679650
12119455 92 17095522903129709730
12186901 62 18272646822942262573
12236239 1 17676483926297169411
13288520 33 12103843462381549485
13533116 47 16443615823745065072
13760787 19 18342172237306442667
13760787 5 15769766970644631008
14123238 8 18343302574346668012
14251718 22 18413390960212809494
14911166 2 16487251062951838352
15048467 5 18410856546934469637
15209294 21 17023745593946034540
16945 1 16271630205515501035
17834072 33 18408885144508901814
1813 80 14333138498198102328
18186145 218 16558453241217166594
187816 3 16988847181127578722
19026448 5 18188484675339894906
19141452 34 12247674976447143156
200 152 18040151829247497902
20279233 1 13479137856627117665
20300324 65 18333450932465318385
20645477 56 18338516327327791445
20645477 70 17631743660519260390
20871999 31 18340759374008332741
21029758 27 17203891876879727112
23402539 116 17530681026147652910
23493267 7 18059571322250250243
23557571 272 18342743983337152981
23559900 14 18340198695454249336
265663 24 18187080646520779626
2748010 2 16485253327385706466
351380 180 17676206883927343844
366044 4 15719393940697836410
4463277 17 16200435770949490642
69090 78 17168144542216452298
69474 34 15357700838098667270

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.85
1.21
1.07
10.6
0.35
0.25
2.04
-1.85
-0.71
-0.2
-0.08
-0.04
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.123

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$