11347513
  -OEChem-10101915553D

 45 45  0     0  0  0  0  0  0999 V2000
    0.7514   -1.3875    0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    1.0436    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.7372   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -2.4200   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.4556    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    1.4461    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    3.0404   -0.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.3010    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.9188    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6896    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522    1.9094   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.4156    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    2.0239   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.5354    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.9965   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.5374    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -3.2773    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    1.5383   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -1.0125   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -2.4630   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -3.0579   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    1.0080    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -1.3680    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    2.9946   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -2.2333   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -3.1837    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    2.0946   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.9626   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -4.1770   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -3.5639    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.5470   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2482   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    3.9158   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    2.9834   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392   -0.8210    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.3620   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -3.1244    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -2.7086   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.6730   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -2.3616   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.9550   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -3.3164    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    1.7062   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.9642    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.0066   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11347513

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.09
11 0.1
12 -0.15
13 -0.15
14 0.28
15 0.28
16 0.63
17 0.28
18 0.28
19 0.28
2 -0.36
21 0.28
22 0.28
23 0.15
24 0.15
3 -0.43
33 0.4
34 0.4
4 -0.56
5 -0.56
6 -0.57
7 -0.9
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00AD263900000001

> <PUBCHEM_MMFF94_ENERGY>
82.9114

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.61

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16806992243774898806
11963148 33 18265042725048064803
12592029 89 18410578388089041808
13862211 1 18336262465491746481
15042514 8 18117846722649034530
15196674 1 18410856525306438019
15536298 74 18339362946748503600
20028762 73 18199467847171374998
20691752 17 17168996582044400568
21033648 29 12540975269460666996
21054139 6 18340482395482709527
21267235 1 18265336291110723449
221490 88 18336554811020244331
23366157 5 17896888655635923450
23402539 116 18410290349928198789
23559900 14 18124021347821839386
23566358 2 18336261236951680572
25147074 1 18130509631221847393
266924 87 18335979792256401981
352729 6 18045238264764461528
474229 33 18335982076967564960
59755656 215 18337109063807329014
6138700 20 18336832996869410742
7364860 26 18338518513228456576
9709674 26 18333738991637112322

> <PUBCHEM_SHAPE_MULTIPOLES>
412.55
11.5
3.94
0.77
1
2.49
-0.02
2.16
-1.99
-2.1
-0.59
-0.06
0.03
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.042

> <PUBCHEM_SHAPE_VOLUME>
243.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$