1280844
  -OEChem-05092405323D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.2926    0.7093    1.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -2.4649    0.8368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.4052   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -2.4357   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.5813   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -1.6825    0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.0780    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    1.2547   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    0.0108   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.0731   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.0252    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.3419    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376    1.0221    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    1.5870   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.1979   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.9102    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -2.4944   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.3310    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.4598   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.2961   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.1355    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.8257   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    0.6652    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    1.5103   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.0943   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -0.8951   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    2.5020    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    3.1649    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.7210    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    1.9427    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.2391    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.8206   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4903    0.7576   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    2.4776   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.6830    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -3.3271   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    0.4498   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.5471   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -0.3931    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    2.4851   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.4466    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    1.9289   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1280844

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
16
24
6
2
13
21
17
10
23
5
15
8
7
22
3
19
14
4
12
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.18
11 -0.14
12 0.46
15 -0.09
16 0.1
17 0.81
18 0.5
19 0.12
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.56
35 0.37
36 0.5
37 0.37
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.49
7 -0.55
8 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
3 8 13 14 hydrophobe
5 1 10 11 15 16 rings
6 19 20 21 22 23 24 rings
6 3 8 9 10 11 12 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
00138B4C00000001

> <PUBCHEM_MMFF94_ENERGY>
98.9265

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.97

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17763742496249819335
12236239 1 18260544537479088744
12390115 104 18201450172632206203
12596602 18 17022905652972523744
12616971 3 17894622678520283384
12788726 201 17703513177324278273
12839892 36 11314303936452430585
13383661 66 14259636235827482853
13911987 19 18341322302756333029
14739800 52 18200013115540926688
14767858 380 18341877607619936349
14790565 3 18128542570212443241
15342168 16 17822017522943140238
16087824 20 18341046403248591639
17492 54 18341883079308238933
19319366 153 18334008363533666034
19427546 20 18338514273979950935
20157964 124 18114461158648254000
20511986 3 18261660554693044012
20642791 239 18271246113795680304
20871999 31 18201713002881740519
21033648 29 15936975107402904013
21033650 10 16486705657755179762
21781055 127 17202209495251169922
22393880 68 18271245032075441184
22620623 9 17488733609882271607
22950370 63 10303548208171505808
23198884 109 17060346205699107801
23227448 37 18410577322372831885
235170 7 17203062880089294316
23557571 272 18059299880327815702
23559900 14 17916866790730226358
249057 3 18340487751966804086
25147074 1 18335967719277451778
3004659 81 18269552746172905322
3472631 163 18410015455083660668
34797466 226 16199855250242968753
350125 39 18339924913703001443
394222 165 18117272554378582923
397830 11 17458924673195916961
4340502 62 17023192587226538609
474 4 18040435482257879242
5104073 3 17823145527574200361
59755656 215 18270970042768217478
6034566 193 17532674514191628836
633830 44 17967535692678883394
7237137 82 18271520992097794823
7288768 16 17603589650897026314
7808743 9 18411418423050900698
9981440 41 18261393407864507226

> <PUBCHEM_SHAPE_MULTIPOLES>
474.04
14.11
3.1
1.22
9.14
2.11
0.15
-10.02
1.9
-1.07
0.53
-0.12
-0.07
-2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.794

> <PUBCHEM_SHAPE_VOLUME>
269

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$