10342160
  -OEChem-04162406363D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8868   -3.0582   -0.0246 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    3.0425    0.1354 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.0238    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    0.0588   -0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.1447    2.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0340   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    1.2318   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.1831   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.0045   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.2025   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.2127   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.0545   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.0157   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.0392   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -0.0723    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.1772   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.1133   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.1136   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -0.9502    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  3  0  0  0  0
  5 15  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10342160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.08
11 0.08
12 -0.18
13 0.13
14 0.49
15 0.49
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.08
3 -0.53
4 -0.56
5 -0.56
6 0.03
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009DCF1000000001

> <PUBCHEM_MMFF94_ENERGY>
33.1934

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114185224311204492
11471102 20 18410289220646633908
11471102 22 18335710429076318682
12236239 1 17632573855647240143
12403259 327 16661467666560938040
13140716 1 18266445702416583650
15375358 24 17821725065603282029
16945 1 18411426111474870670
17357990 137 17345777216730231776
1813 80 17915191113602809198
19049666 15 17895751773191834149
200 152 18202558480410799175
20201158 50 18113337487908559251
20279233 1 17894635837640916147
204376 136 18122627412213208604
20559304 39 16774076245820900502
20645477 70 18334289868500995414
21524375 3 17987239026589233588
22096605 113 18339640139537351085
2255824 54 18342739615740346702
23048698 100 18130788992278212645
23402539 116 16588292896253362855
23526113 38 18114460046267451338
23557571 272 17023179375859650454
23559900 14 18410567362365005043
474 4 18270958080646364568
495365 180 18336535118458048505
7364860 26 18412259537093991022
7615 1 17703518700957772865
77492 1 17704357662663000221
81228 2 17255960075152974262
8272917 22 18412263921696463645

> <PUBCHEM_SHAPE_MULTIPOLES>
316.73
7.37
2.94
1.25
7.16
0.05
0.85
-0.14
-0.39
-5.59
0.03
1.29
0.03
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.641

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$