70363899
  -OEChem-04232418233D

 35 36  0     1  0  0  0  0  0999 V2000
    1.6981    0.5712    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.1432   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748   -1.3578    0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    3.1870    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    2.8315   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.3689    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.8588    0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.7120    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    1.2843   -0.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.8025   -0.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1940   -0.3530   -0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0651   -0.5785    0.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9471    0.8349    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8136    2.1536   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -1.2966    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.7313    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.5969   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -3.6064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    1.6320   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.1616   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.1300   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.4247    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.9272    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    2.1377   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    2.3837   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.2181   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -1.0114    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.8869    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -3.0835   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    4.0173    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -3.3375    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -4.6601    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -3.4960   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    0.3269   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.9878   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70363899

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
5
26
25
16
24
23
13
7
17
15
27
3
14
20
10
28
18
11
4
6
21
2
9
19
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.54
13 0.28
14 0.28
15 0.01
16 0.18
17 0.43
19 0.72
2 -0.68
26 0.4
27 0.4
3 -0.68
30 0.4
34 0.37
35 0.37
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0431AAFB00000001

> <PUBCHEM_MMFF94_ENERGY>
34.6237

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411419552711896848
12173636 292 18408036299957416693
12500047 106 18335703819095562334
12507560 14 18047741607996466898
12553582 1 17614581653513627467
12730499 353 18047477717259431105
14223421 5 18194684988928407368
14252887 29 9871167480413878437
14648413 74 18411984676182429648
15375462 6 18050289464274458174
16945 1 18270981045836242786
17134986 127 18191299386684326237
18186145 218 18198629830622397129
20233049 118 18116716201589600052
20510252 161 18411422851684435569
20645477 56 18408041827189994705
21501502 16 18338802333167718002
21524375 3 18041843879211851371
23402539 116 18125709107097974684
23557571 272 18119254105890368078
23558518 356 18115869770482570554
23559900 14 18341892983423812642
25 1 18197218036090817839
2748010 2 18200879607553802818
3060560 45 18120366567139901759
3084891 72 17978508637823544082
6333272 397 18335981982942644473
633830 44 18198901419017234237
69090 78 18411416181436837143
7097593 13 18042380501116053626
7364860 26 17688024211485350363
74978 22 18409166606242014578
81228 2 18042691787397559227
9709674 26 18342179976769127007
9925002 15 16470367297345163444

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
6.73
3.67
0.85
0.32
0.42
-0.08
-2.62
-0.45
2.11
0
-0.37
0.17
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.988

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$