3015339
 OpenBabel05082101313D

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.6371    0.7246    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.9259   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.4576   -0.7342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1367   -0.2408    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -1.6152   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.8261   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.1102    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.5038   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.1651    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -1.0740   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.2246    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.3695    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    1.5810    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    1.2464    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -0.7692   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -2.1951   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.3346    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.4905   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.4073   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.5501    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.9732    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.1461   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.4178   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -1.2997    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -2.0269   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -0.5943   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    0.3608    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.5733    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    1.1616    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.4735   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -1.2910    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.3231    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.1186   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    2.0164    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    2.4331   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    2.0363   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    1.6948    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    0.4382    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  1  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3015339

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
10
4
2
7
5
11
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
14 0.28
2 -0.56
4 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002E02AB00000009

>  <PUBCHEM_MMFF94_ENERGY>
72.6432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412823594568907596
10857977 72 17530685424246865950
11132069 177 18040149621803061093
12138202 97 16917063408054819479
12162725 195 17131837529705121320
12251169 10 17022905661561938021
12382932 28 18187359934937104345
12491281 212 17703522055189963872
12507560 40 18413110579956861123
12897270 3 13830123980015599589
12932764 1 17895188861914275959
13296908 3 18410576192796393855
13299463 15 13254791296556345795
13571099 52 18260828181150546075
14325111 11 18411981377236083142
15207287 21 16370995351950741859
15219456 202 18343301487714764886
15375462 189 13551485768884596300
15775835 57 18412545418121792617
16945 1 16443061698931422151
18175812 5 18409449163344891982
18186145 218 18060150833534163554
20510252 161 18271529792401368827
20711983 171 16702030746363366672
20715346 28 18335989730673158878
21028194 46 18341619225817647526
23402539 116 16343411804997199021
23557571 272 17631739403536327767
23559900 14 18131070407900886662
2748010 2 17388520623833276006
305870 269 18409163312002397330
3248919 1 17095245847136191831
369184 2 18273495693184605951
465052 167 10881985852243625009
5084963 1 18409739477301110999
57812782 119 17775286032225771270
63268167 104 18272653458714188448
7364860 26 18196933275385537118
8030462 33 14045748109863608319

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.19
1.58
1.11
0.65
0.09
0.14
-1.85
0.57
-0.13
0.03
-0.06
-0.13
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.458

>  <PUBCHEM_SHAPE_VOLUME>
165.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
