880469
  -OEChem-04192403533D

 45 47  0     0  0  0  0  0  0999 V2000
    1.9740    0.0339    1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -2.0168   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.0670   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.3907   -0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101   -0.2267    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    1.0758   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -0.9532    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    0.8384   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -1.1923    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.1488   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.3927   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.0115    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.4733   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    0.0692    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.3115   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2495    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    0.3488    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -0.7876   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.5956    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -0.6729   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    1.7102    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    0.5759   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.4206   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0817   -0.0176    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952   -0.8663   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0843    1.5708   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    1.7550    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -0.3557    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -1.9106    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    0.3008   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    1.8178   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.6503    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -1.9096   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    0.5097   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.1880    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    0.6591   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.0656    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.5688   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    2.4825    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -1.5522   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    2.6826    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837    0.6651   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -2.8656   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.5868   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.1777   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
880469

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
5
3
8
7
16
11
2
17
15
14
9
12
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 0.54
17 0.09
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
3 -0.84
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
6 10 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000D6F5500000001

> <PUBCHEM_MMFF94_ENERGY>
89.7855

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 15864362306931712185
11315181 36 18113057156427189037
11524674 6 18131068255901225911
12107183 9 17338734660144625290
12166972 35 16845285081913571433
12236239 1 17275386508221710616
12516196 113 17822009822140936789
12730499 353 18408604764833455642
12788726 201 16702028538755652979
13533116 47 17775004548754467910
13836976 161 18273497880119460550
13862211 1 15339115749777836425
14251764 18 14476959004341214856
14294032 229 15142071055456681775
14341114 176 18341615927488427529
14933364 13 18408323289535127869
15183329 4 16200430265292254481
15537594 2 17346876749885747966
17844677 252 18409735040906070189
18335252 98 18335144219395954107
20567600 75 18340767057789052717
20645477 70 18340769252617937686
21150785 3 13912326811198884723
21267235 1 16558757806212399360
21623969 137 18342181063416932246
220451 1 17561080319864905423
221357 26 18408882919668986764
23516275 137 17987260883462506063
23522609 53 16772693155052036409
23536379 177 18410855451939303377
23557571 272 17313383384057615404
23559900 14 18342452694439065257
239999 70 18186802483053446914
34797466 226 18261115192229578477
4073 2 18041284360520847955
4325135 7 17530968007905310150
4340502 62 18413390951670653206
4463277 17 17603302657187812189
46194498 28 18335139783085270740
53794403 172 16589445278760098892
54039377 194 17345202104400633126
59755656 520 16917063383007565981

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
18.64
1.54
1.22
11.06
0.62
0.02
-0.87
-0.18
-1.86
-0.31
0.36
0.08
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.977

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$