11572869
  -OEChem-04262420383D

 35 38  0     0  0  0  0  0  0999 V2000
    2.1961   -1.8700    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631    0.6824    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    0.8771   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.3158   -0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.0857   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.2865   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.3247    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.1487    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.4613   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -2.1710   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.1439   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.6754    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -0.2815    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7759   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    2.2620   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -2.6844    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.5501    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.8380    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    2.1091   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9283   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.7602   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.6490   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -3.1230    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -2.3341   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    2.2649   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360   -1.2621    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    2.6607   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    3.2609   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -2.9242    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -1.3849    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    2.9831   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    2.9009   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -4.6559   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -3.4988   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -0.2637    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11572869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.42
11 0.1
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.08
19 -0.15
2 -0.53
20 -0.14
21 0.54
22 -0.3
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.6
5 -0.14
6 0.1
7 -0.03
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_CONFORMER_ID>
00B0968500000001

> <PUBCHEM_MMFF94_ENERGY>
87.4332

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261389001344216168
10319926 262 18127108962285227192
10411042 1 17618503624032363199
10493431 412 18410011035203304585
10616163 171 18338517555234718534
10967382 1 18410292475820289876
1100329 8 18339081621784905641
11370993 70 18410853226945738397
12107183 9 17616530653595157601
12390115 104 18200327510856807297
12403814 3 17676481748564140861
12788726 201 18193543687338381307
12838862 33 18337653278791937437
13140716 1 18121508122308163217
13583140 156 16950551182378695177
138480 1 17546446678687074967
14787075 74 18272364266171727089
14790565 3 18339930328855577457
15042514 8 18265057019130936995
15131766 46 15938117701731478748
15196674 1 18337390443962066360
16087824 20 18339640149272543767
19591789 44 18337953376772606767
20510252 161 18272090440141796601
20739085 24 18047497546532768521
21033648 29 18340190930386376785
21236236 1 18270118041030744655
21267235 1 18336836307307903738
21421861 104 17823123546258477530
21524375 3 18334860493682098921
22182313 1 18197805299912812879
23227448 37 18412262873677113518
23402539 116 18342733048724593725
23557571 272 18128826415773301750
23558518 356 17900822965927678528
23559900 14 18272653446593988974
25147074 1 18261659455223685970
2748010 2 18264778657857563135
335352 9 18410575063948138446
34934 24 18334855026115164010
350125 39 18409730672665665945
3545911 37 18411420609564092888
4214541 1 18410293640062655020
474 4 17749114417438258836
474229 33 18410856556093902039
5104073 3 18335139743765686736
5486654 2 18413672409398916173
59755656 215 18342184336935775508
633830 44 17986110704283757213
69090 78 18409445882221791347
7808743 9 18338514248489624448
7832392 63 18410289242247986182
9709674 26 18412831282576497254

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
10.12
3.14
0.66
2.94
2.21
0.01
-5.84
-0.66
-1.55
0.45
0
0.1
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.994

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$