19705715
  -OEChem-04242419403D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.6926    2.4584    0.5323 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.5545   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    1.3408   -1.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.3575    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.7794    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -1.5463   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.4614   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.7275    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.5984   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -0.3047    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -1.0866    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.6033   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.7041    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -2.4424   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -2.5318   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.7843    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.0423    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.4584   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19705715

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.04
11 -0.3
12 0.49
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.53
3 -0.56
4 0.03
5 -0.15
6 -0.15
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
012CAF7300000001

> <PUBCHEM_MMFF94_ENERGY>
30.4167

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18201710756819443125
12491281 212 18335992999101177176
12932764 1 17060331920511170142
13380535 21 17986684666585864665
13380535 76 18054780690243213873
13538477 17 18336255855574131002
14325111 11 18340485573494556352
14897335 6 17983566417292120497
15669948 3 18343015635691781887
15775835 57 18335148561444580660
16945 1 18201710782367629155
19026448 4 16443057292775108735
19422 9 18334011666215485315
20510252 161 18131631183957135513
20645476 183 18188772871830011342
20653085 51 18266473026328646810
20711983 171 18341335500283264236
21501502 16 18337952281708894585
21524375 3 18125435315923524393
23463225 33 18265044747886983554
23552423 10 18337670789484230114
23559900 14 17774440470226707562
23598291 2 18188209776158411778
2748010 2 17985270673099867999
3248919 1 18337382760302698466
369184 2 17095234821992111739
5084963 1 18115573873021270242
53812653 8 18412267246154137635
8030462 33 18409162242528874450

> <PUBCHEM_SHAPE_MULTIPOLES>
248.04
5.52
2.16
0.94
0.87
0.49
0.11
2.35
-0.21
-1.35
-0.18
0.59
0.11
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.31

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$