68310748
  -OEChem-05052415573D

 35 35  0     1  0  0  0  0  0999 V2000
   -3.6951    1.3627   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8134    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -0.3603    0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3535   -1.5584    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.5104   -0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5699    0.0104    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.3275    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.9779    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2453    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.4179   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.1294    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -1.8748   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.6036   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.8928   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    0.7992   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.3690    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -1.9512   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.3701    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.4329   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.4416    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.2650    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.8683    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.0875    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    1.2084   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.1158    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -1.9141   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -2.6900   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -2.0769    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -1.7395   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -0.8365   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -1.1058   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600    0.0382    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.9094   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    1.7529    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    2.0926   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68310748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
7
59
41
28
8
58
48
37
19
10
46
35
6
53
50
31
29
17
3
11
20
55
56
12
47
26
34
33
21
51
45
40
52
42
32
2
61
9
54
36
57
43
13
18
4
62
39
23
14
44
38
25
49
16
5
30
27
60
22
63
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 -0.15
13 0.66
2 -0.57
22 0.15
23 0.15
25 0.15
3 0.14
35 0.5
4 0.14
5 0.06
6 -0.14
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 13 anion
3 10 14 15 hydrophobe
6 3 4 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
041256DC00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7672

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334287656540207412
11132069 177 18410566288702088064
11401426 45 18412541029102981592
12119455 92 13912593996597836186
12251169 10 8142076547029985114
124424 183 12535627167725004193
13296908 3 17989202689520189523
13760787 5 17894904122852123794
14289901 80 13767921329861177452
14911166 2 18341891900480026832
14943859 89 18260830392821391770
15239154 128 17894630344388326804
15375358 24 18202281437903576344
16945 1 18340475678285506449
17834072 33 13470396812654566032
18186145 218 18341607135495181088
19026448 4 17060334166926694274
19026448 5 16732974332284565338
1986462 14 18341894125457754543
200 152 16487257668785541490
20279233 1 18131356328062961274
20645476 183 17822293530527145002
20645477 56 18409731789319986329
20645477 70 17775292629828626246
20871999 31 18339922726668076414
22485316 2 17632296783149203246
22926399 65 18333728018032626532
231179 274 17967529038998731052
23402539 116 18410287034872179548
23402655 69 18201721747640506604
23557571 272 18271813470300786686
23559900 14 18272091604758025646
25 1 18409445856304450555
2748010 2 18196080269141935289
42 15 10159705690051813180
4990 188 18272654549815235990
633830 44 18273213101474219860

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.12
1.57
1
4.28
0.4
0.16
-1.83
2.14
-0.96
0.1
0.09
-0.03
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.568

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$