155930196
  -OEChem-06202408573D

 50 54  0     1  0  0  0  0  0999 V2000
   -1.1745   -2.4846    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.5246    2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -3.7310   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    2.2063    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    3.2969    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.8155   -0.7409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.2899   -1.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.4128   -1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5924   -2.4596    0.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3248    0.0347   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.7293   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -2.1569    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.0938   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    0.5980   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.3571   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.0913    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -2.5861   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -0.1086    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.8834    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.2342   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    2.4302   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    1.8045    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496    0.9562    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    2.2056   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.1632   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    2.4272   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.9928   -2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    3.1519    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.1930    3.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.8469   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.5003   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -3.5511    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.7493   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -2.4558    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.0585   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.0771    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.4255    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    1.0178   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    3.4028   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    0.8051    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    2.6569   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    3.0187    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.6631   -3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    4.1292    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    2.8197    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.5362    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -2.7266    3.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.1149    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -1.3994   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -2.1591   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  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 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155930196

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.33
11 -0.18
12 0.18
14 -0.14
15 -0.15
16 0.66
17 0.62
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.14
28 0.56
29 0.28
3 -0.57
30 -0.3
35 0.27
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
49 0.15
5 -0.36
50 0.15
6 -0.66
7 0.03
8 0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
5 4 5 22 26 28 rings
5 7 10 11 13 15 rings
6 13 15 18 21 23 24 rings
6 14 19 20 22 25 26 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
094B4E5400000001

> <PUBCHEM_MMFF94_ENERGY>
83.5242

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17758711075121301185
11007060 377 18040703802056119948
11115154 58 17910659184598521151
11421498 54 18340194302236306131
11578080 2 16769902564280465684
11582403 64 16085828043574651501
11640471 11 17916019049536364757
1200032 147 16626897698128485473
12107183 9 18268421327501781474
12156800 1 18056447708489333497
12160290 23 18190481512846444757
12293681 160 18121475081235823943
12390115 104 18411427236978361836
12655364 131 17680392647479802858
12788726 201 18199733890536481703
131258 38 15875094927382455442
13135754 10 17679333946351834066
13140716 1 17905612455383762630
13583140 156 17245545578271564901
13590594 115 17908706477743533671
13965767 371 17188093840440393595
14068700 675 17978778336110829452
14142880 1 18335702771102482165
14674994 50 8430040794033471257
14713325 29 18130508634098494406
14955137 171 17617668656720054286
15131766 46 14474415997181196866
15324884 4 17387420029768246717
15338160 23 17972055874990711588
15420108 30 18123178018098409629
15439362 3 17771634451653406108
15534591 1 18273214183768957948
18603816 31 13698076001186260264
20739085 24 16976180527918569575
20764821 26 18056482983151480096
21033650 10 15984548784866437640
21731228 192 18260838055180360136
21756936 100 18060137622362908996
21796203 349 17543924399081535802
23419403 2 17395014700468686059
23558518 356 18334863861131910926
23559900 14 15868586458812138967
24941158 1 16977634172816995715
283562 15 18194675093487710110
3380486 145 17328302957703244746
35225 105 18123219971486416001
394222 165 17827612804657424847
4258327 124 17823422763302554684
4340502 62 18189916227069553097
460360 51 18334021618625355534
469060 322 17559686228756055147
474 4 18269557126469977760
484985 159 16950836029010339578
495365 180 17316766465372619233
5048184 11 18342175518698523140
5081480 168 12607104194191474705
5104073 3 18115296909010986752
56638632 10 16322613838299640017
9981440 41 18272362097065692570

> <PUBCHEM_SHAPE_MULTIPOLES>
578.08
8.5
4.35
2.24
10.91
0.17
-1.25
-7.34
-0.06
-4.26
-0.87
-2.57
1
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.652

> <PUBCHEM_SHAPE_VOLUME>
304

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
