68830066
  -OEChem-04252400493D

 43 45  0     0  0  0  0  0  0999 V2000
    1.1278   -0.0564   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.7521   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210   -0.0668    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.3785    1.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5089    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.3683    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.7314    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.5361   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.7347   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.1469    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.1081    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    1.7716    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -0.7433    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -0.5355   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    2.5591    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -1.6564    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -1.2409    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.3619    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.4123   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -2.1541    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -3.0132   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818    0.6272   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    1.1348   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    2.1044   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.2031   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    1.7972    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.9827    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    3.3887    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -1.8408    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -1.1203    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -3.0756    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.5445   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -2.7072    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -3.7174   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -2.9261    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -3.3965   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373    0.3817   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    0.3135   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.7090   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.0522   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    3.1053   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.1568   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    1.8091   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  3  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68830066

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
25
29
20
19
7
11
21
8
6
10
31
30
22
14
27
9
15
26
5
24
13
2
18
32
28
23
16
17
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.17
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.03
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.18
2 -0.36
20 -0.15
21 0.28
22 0.28
23 -0.29
24 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
40 0.15
6 0.31
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
6 13 14 16 17 18 20 rings
6 4 5 6 7 12 15 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
041A437200000001

> <PUBCHEM_MMFF94_ENERGY>
101.5537

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967819370820550076
10366900 7 16630248034822853007
10906281 52 18059027086007433361
11135609 187 18115875277200830604
11370993 144 14117801314561147167
11578080 2 18119218758679638156
11582403 64 15359365562974667580
11725454 13 15430868981651051388
12236239 1 18336266751715964614
12553582 1 18130784551619489295
12616971 3 18186799149942761674
12788726 201 18272094851004436617
13009979 54 18051969230674654010
13140716 1 18059565941104627635
13631057 29 17972887135202535534
13726171 33 17988382411155386648
14787075 74 18266465484941165836
15375462 189 18409726240248763291
15537594 2 18411708715875311283
15806764 133 15554165861879481752
15842332 3 18265624178220594568
17138139 8 18193552500790256726
17349148 13 17632567246120060173
18222031 100 17418087720086352069
19319366 153 18333728022618446010
200 152 18115021896735709578
20511986 3 18262506009929809592
20645477 70 17095525054955817290
23366157 5 18195796595416788841
23557571 272 17346324739192949592
23559900 14 17632574997992944393
23569914 2 16374336780942085845
238078 22 18272377515591934367
25147074 1 18338243644080414816
3004659 81 18335978667080322326
312423 11 18266750090970056458
335352 9 18060139852231514669
3411729 13 17487596732144561472
474 4 18041011661011479756
48014 12 16024819906153579172
495365 180 15357694180883741752
5104073 3 17916862552034764371
6034566 193 16664617836805669500
6823239 73 17418093243630371392
7097593 13 17763176943624701754
8863177 126 18192715764410884091

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
11.81
2.86
1.68
1.98
0.7
-0.08
0.28
-5.42
-1.11
0.65
-1.25
-0.42
-3.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.222

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$