7017
  -OEChem-09042104453D

 23 24  0     0  0  0  0  0  0999 V2000
    0.8019   -2.2059    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.1933    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    0.1530    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.9838    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    0.1332   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.1346    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.9242   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    1.4896   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.0950   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    0.0963    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    0.3125   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.0764   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.1470   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    0.1494    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.8326   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.4524   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.0795   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.0819    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.3591   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    0.0465   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -2.8992    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7017

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.45
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
6 2 4 5 8 9 12 rings
6 3 6 7 10 11 13 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>
00001B6900000001

> <PUBCHEM_MMFF94_ENERGY>
41.0603

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408041818747603660
10608611 8 17967245399411647229
107287 299 18187654608485355302
11031198 65 18334298677563218172
11471102 20 18409444769577491316
11578080 2 12542367324048046039
12236239 1 17775849012270350353
124424 183 17385994057939850336
12932764 1 17749106694691272475
13538477 17 17417804067587336351
13581323 91 15068621595477443169
14144814 61 17847062181378152817
14251717 144 18411978061510872102
14993402 34 17918274255248248044
15219456 202 17967249793094261605
15279307 12 17918272052062225607
15309172 13 18408888463996466618
15775835 57 17917997195445293448
16945 1 18410856542755351974
17844478 74 17967256386006373549
18175812 5 17676489474999212071
18186145 218 18343586269600145548
19049666 15 17605266273027206069
19422 9 17704075092227146631
200 152 18343575253240893029
20201158 50 18113617854757275371
20279233 1 17748543744906513211
204376 136 18265331892795531272
20645464 45 17530682113222719705
20645477 70 18337663114556910207
20715346 28 17821731666778072913
21639500 275 18340477980129864844
21730867 7 18333452045003967550
23236772 104 17775566455098992379
23402539 116 16732972155110822439
23559900 14 16515960377095414402
23728640 28 15165726743091534787
2748010 2 18193566785850969890
474 4 17629466751852203976
528886 8 18412259562499869296
57812782 119 17675919910785657265
63268167 104 18343579655223837592
77492 1 17703790318741867649
8272917 22 18199475363986433431

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.8
1.38
1.07
0.72
0.35
0
-0.58
0
-1.2
0
1
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.161

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$