886505
  -OEChem-05102418003D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.8059    1.5867    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -2.8782   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -2.0150    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -0.3991    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.6096   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -2.3807    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.1714   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    0.6688   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427    1.1196   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0639   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.9928    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.3852    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.4860   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -0.5707    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.1350    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.0069   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.5761    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649    1.9003    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.7390    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.3391    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.2248    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    0.8757    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487    1.7557    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    0.9467    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -0.3558    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    1.7422   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7044    0.2538   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    1.7031   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -1.9229    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    2.4463   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -1.2067    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -3.3817    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670    1.2896    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5101    2.2131    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8508    2.7976    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.8095    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.6608    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    2.2898   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    2.8355    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    1.2721   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664   -1.3144    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  3  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  3  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
886505

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 0.03
16 0.69
17 0.62
19 -0.15
2 -0.57
20 -0.15
21 -0.11
22 0.09
23 -0.15
24 -0.15
25 -0.01
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.15
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 4 22 23 24 25 rings
6 5 6 12 15 16 17 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000D86E900000001

> <PUBCHEM_MMFF94_ENERGY>
90.1397

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967533450616121761
10050765 1 18122343471603334728
10165383 225 18411699873033540281
10411042 1 17760931041181603651
106641 1 12685099193842432412
11135609 99 8213840588728257729
11315181 36 17060060392747172080
11524674 6 17632858654907974734
12236239 1 17894910763409529416
12788726 201 17846217700534494472
12838862 33 18338498798938541532
13533116 47 17917429788323387350
14251764 18 18333446547794040451
14856354 85 15936697037876647979
14933364 13 18333449854982467052
15183329 4 18272937116045916896
15716309 27 11097854094614787240
15778101 99 18411138056466175435
15849732 13 17967252005261038356
15927050 60 18334853939573854450
18608769 82 18338519741963896555
19611394 137 17751092503671229427
20281389 69 18113896061686282732
20554085 129 17774990285743130282
20621476 66 18335703875251818964
21033648 29 18339631365404761376
21150785 3 16845289445552578589
21236236 1 18340485689490815647
21279426 13 18412267220965018166
21585482 111 18266179418977894377
22224240 67 18040433300198162835
23402539 116 18341889740670484076
23559900 14 18201150074930676672
2838139 119 18409722976042099925
3004659 81 18335139805113585224
3009799 131 17060337435760790416
335352 9 18411417340809131412
350125 39 18409445877942966608
3545911 37 18409446985822807468
4073 2 17896041108971605290
4093350 32 17346039965575867630
437795 83 18263911165302605437
445580 204 17560527214024305033
5104073 3 18188215308614665371
5385378 56 18335985263838878786
5758199 1 18412827967352082297
59682541 35 18040442105382559265
59755656 215 18412547583571241638
59755656 520 18335132115861901711
6669772 16 18130793325869190414
7226269 152 18273216408499012640

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
21.29
2.26
0.7
15.71
1.22
-0.01
-12.55
-1.14
-1.16
-0.01
-0.56
-0.13
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.171

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$