11346068
  -OEChem-04262404113D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.6834   -0.6844   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970   -0.5002   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.1351   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.2693    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.0129   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.0494    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.4728    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    1.2714    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.1614    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    0.3576    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -2.1607   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.7935   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -2.0499   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.0278    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.4728   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.8383    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9336    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.6019   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -0.3981   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    3.8497   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -2.0727   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.1560    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.3233    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.1477   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -2.9505   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    2.0423    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -2.3875   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    3.0293    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    1.8119    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -2.5736   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    4.8524   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7361   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -1.5751   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11346068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 0.54
2 -0.57
20 -0.3
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.45
4 0.03
5 0.1
6 0.1
7 -0.03
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00AD209400000001

> <PUBCHEM_MMFF94_ENERGY>
76.9399

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196633131119434354
10411042 1 18266459991762741011
10616163 171 18412546483532489190
11045515 52 18114178661823183901
12107183 9 17542216866587859186
12236239 1 17894349977629183774
12403259 226 18341607123116941184
12553582 1 18337940277354683483
12788726 201 18261949661298749481
13004483 165 18409719660532802435
13140716 1 18339932626889187353
13288520 33 18412827992589096991
138480 1 15312097033531156285
13862211 1 18412260670844466399
14178342 30 18119511164658645762
14508225 48 18410563011864094389
14790565 3 17980204085013018537
15196674 1 18411701027530163579
15352361 1 18411418444441327971
16087824 20 18337672993863152469
17492 89 18266740177954247066
19141452 34 18131070480583183895
200 152 18131349717475445962
20510252 161 18270399386725783545
21029758 11 18411696625832399713
21029758 27 18336270141020193513
21236236 1 18271244924558996561
21267235 1 18410301332206793819
21304253 13 18343587348117478753
221490 88 17974856378192587219
2297311 6 18341341036822955094
23175994 123 18334858368126890109
23352939 185 18201725084413806569
23402539 116 18343577456485490407
23557571 272 18272376338929436748
23558518 356 18117849801918915856
23559900 14 18340198695844918704
23845131 108 17476092228741243833
266924 87 18194110820947748591
26918003 58 18040998470375739954
283562 15 18338234856545347441
2871803 45 18408321086200996370
3004659 81 18186516635499380990
3091708 16 9063749895401439665
3178227 256 18335998558012925995
335352 9 18411136957587206471
34934 24 18339636862356121307
350125 39 18412545427439961288
3545911 37 18410575093654193526
4214541 1 18339643335182864880
5104073 3 18199180703607837370
5283173 99 18187634761726837245
59755656 215 18409449154823970998
68521 5 18410293596938889325
7164475 11 18408324363345374580
7364860 26 17834957847353254881
81228 2 18338816523845185145
9709674 26 18270123405286778366

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.55
2.99
0.62
6.69
2.82
0
-4.78
-0.06
-2.24
-0.26
-0.02
0.06
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.721

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$