56695056
  -OEChem-04262401223D

 41 44  0     0  0  0  0  0  0999 V2000
   -2.1399   -2.2670    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.8202    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    0.8407   -0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.9604    1.6537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.8183    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.4922   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0840    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -1.0969    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.1954    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.2385   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.4995    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.0624   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    1.5075   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.3396   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.3577    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.8916   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.2533   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.3183    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    0.6604   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2829   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    1.9645   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    1.6747    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.0734   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.0522   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -3.2141    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -3.7546    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -2.1001    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    2.5250   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.3701    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -4.9244   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -3.4077   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -3.9224   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    3.2797   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -1.0427   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.4343   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866    2.7578   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    2.4358    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -0.4102   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    1.3298   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.6686    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.7210    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
11 0.63
12 0.36
13 -0.15
14 0.09
15 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.48
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.15
28 0.15
29 0.15
3 -0.63
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.4
41 0.4
5 0.12
6 0.18
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 14 18 20 22 23 24 rings
6 2 3 5 6 11 12 rings
6 5 6 7 8 10 13 rings
6 7 10 15 17 19 21 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>
4

> <PUBCHEM_CONFORMER_ID>
0361191000000001

> <PUBCHEM_MMFF94_ENERGY>
87.9928

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17184755130755693210
10906281 52 18338531775813276988
11049842 53 15694074181107594895
11089746 13 18272086119679113560
12107183 9 17479744810156475065
12236239 1 18201717332219246405
12390115 104 18266197169448870512
12788726 201 17345754080406124865
13009979 54 17413306863214301411
13140716 1 18334296465760763706
13583140 156 16805322219030885337
13631057 29 18271518819282446367
138480 1 17761493591001011218
14528608 73 18413103970018309396
14767858 380 18270666667579210839
14790565 3 18410015429145480092
15196674 1 18335421322264580274
15664445 248 17625833668664862695
15840311 113 18049450237094291101
18608769 82 18337674239149934715
20028762 73 18200589190740727022
204376 136 18334579048585497459
20554085 129 18129360696793350304
20775438 99 16114543314500945439
21033648 144 18187074079035567630
21033648 29 18269831081269982312
21033650 10 17415592915503207984
21054139 6 18270950328256723983
21236236 1 18335983185544205691
21307412 95 18057631836123123622
21521239 73 18130780161720120142
22182313 1 18266484120398704966
23402539 116 18272929436032858173
23559900 14 18271238451911633736
23569917 315 18410292514761098938
25147074 1 18264188318507870266
283562 15 18118683459841752235
335352 9 18408604752280772398
3380486 145 17112418273237398475
34797466 226 16128372726735798440
34934 24 18114455756254388536
350125 39 18191594253363830115
38695281 34 18343581819761287415
4017518 198 17917996071478055718
474 4 18409729534667819299
5104073 3 18115302406025404088
59755656 520 18335978739857279463
6034566 193 17897746471952857524
6328613 192 18262527008959116332
633830 44 18342460313594847942
8272917 22 18339361851157413871
9981440 41 18410011061210979635

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
12.14
3.15
0.94
0.43
3.2
0.02
-8.53
-1.89
-1.26
0.19
0.94
-0.1
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.378

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$