47608
  -OEChem-04232413513D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.7141    2.4194   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.3170    0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.4043   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    0.2983   -0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.0068    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -3.2609    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.5545    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.0673    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.5776   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.1461    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.3300   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.3855    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.9782    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.1252   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -0.8581   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.4097    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.5253   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -1.6050    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.7206   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -2.2605   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.5899    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    3.4311    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -0.7538    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.1497    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.4604   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.6410   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -1.9066    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.0932    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.1131   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -1.9154   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -2.0254    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.2311   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -3.1912   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -3.8539    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -3.6694   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47608

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.17
12 0.54
13 -0.15
14 0.09
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.66
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.31
30 0.4
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
4 -0.31
5 -0.51
6 -0.71
7 0.3
8 0.44
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 5 donor
1 6 donor
3 4 5 15 cation
6 14 16 17 18 19 20 rings
6 2 7 8 9 10 11 rings
6 3 4 10 11 13 15 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>
3

> <PUBCHEM_CONFORMER_ID>
0000B9F800000001

> <PUBCHEM_MMFF94_ENERGY>
63.0752

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.161

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337670806573980472
10616163 171 18269274573371982438
11578080 2 17774706667519996425
12174731 88 16889469751008148154
12553582 1 18342173427254775391
12633257 1 16486704674804053155
13140716 1 18269557152234396736
13544653 18 18409450301447733268
14576447 43 18411420652576757782
14767858 380 18262817275696445892
14787075 74 17914332635397629880
15239191 94 18272370909963907535
15352361 1 18410854347784756458
15375462 189 18129668628747725481
15537594 2 18270694171785077887
17349148 13 18187080676759721696
17492 89 18410013200157647762
18186145 218 17240203209737559248
19141452 34 18196092131746953392
20281475 54 18341895220732294449
20291156 8 18412825784965149405
20645477 70 18191573367085536719
21315759 227 18040431135255746778
21634736 98 18268144443022248886
21713013 43 17604143822332802895
221490 88 18335706061121062912
22646028 28 18271525394238760991
23379529 103 18199197183139492974
23402539 116 18262516988419989258
235170 7 16950278537617674070
23559900 14 18268421335944107512
23598288 3 18271808978223982933
2871803 45 18188483692019074763
46194498 28 17314229045442482647
4921388 177 16660365913592521731
5104073 3 18341330003189291296
559249 180 18121212082960078155
59682541 52 18052228947621525687
633830 44 17023195868371023064
7970288 3 18412823620513739727
88748 71 18335705996554531418
9709674 26 18261118494953947282

> <PUBCHEM_SHAPE_MULTIPOLES>
380.82
9.32
3.16
0.98
0.77
0.23
0.1
7.28
0.55
1.45
-0.05
-0.95
0.2
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.195

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$