1986
  -OEChem-04192409593D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.0413    0.1096   -0.0849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.2561   -0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.4106   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.1019   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.2076    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.7117   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.2763   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.2114    1.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -1.1093   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.1220   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.1727   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.0106    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.9345    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.7278   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.6498    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.0446    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.4957   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.3553    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    1.6310    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1986

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
5
3
6
4
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.5
10 0.32
11 0.44
12 0.57
13 0.06
14 0.37
15 0.42
16 0.42
2 -0.08
3 -0.65
4 -0.65
5 -0.57
6 -0.49
7 -0.34
8 -0.98
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 2 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000007C200000001

> <PUBCHEM_MMFF94_ENERGY>
16.5666

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407761434523677252
10680689 15 18334298664588534781
11062470 55 17489590077963543304
11132069 177 18413100654419445288
11401426 45 18410847767952679973
12032990 46 18334862713985077010
13675066 3 18186804677481022304
14123238 8 18343020025322178244
14325111 11 18409727352813935396
18186145 218 18060140942277442864
190213 19 16950282910020552764
19026448 4 16226045600147161810
19026448 5 16630526211143081476
200 152 18059847398964662239
20645477 70 18339356362685341638
20671657 1 17983859161862712928
22485316 2 18411976957930922420
23402539 116 18342448240747844228
23402655 69 18342451517507249676
23557571 272 14117528648820843305
23559900 14 18272649048542209544
449060 50 18335987553668175708

> <PUBCHEM_SHAPE_MULTIPOLES>
237.7
8.33
1.33
0.8
4.15
0.02
-0.19
-0.73
-0.34
-0.06
0.14
-0.77
-0.07
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.708

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$