109455
  -OEChem-09042107273D

 29 30  0     1  0  0  0  0  0999 V2000
    2.1045    1.0331   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.1358   -0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    1.3890    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.2235    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.5789    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5112    0.0525   -0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3098   -0.9238    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.2835   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244    1.1003    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.7153   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.5953   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.4041    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.9064    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.9068    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    2.7019   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.9432   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.4500   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.4357   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -1.3374    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.7293    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    2.1952    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.8062    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    1.7146   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.4040   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -2.9294    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.4131    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    2.7463   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    3.0894    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    3.3564   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
2
7
13
4
24
17
16
11
9
20
8
21
10
15
18
5
1
23
6
14
3
19
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.28
2 -0.56
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.36
4 -0.53
5 0.28
6 0.7
7 0.28
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 5 6 7 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001AB8F0000000C

> <PUBCHEM_MMFF94_ENERGY>
45.7753

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342174462273425876
10922523 26 18342182132942507614
11132069 177 18341619252035701339
12251169 10 18335979886966630638
12382932 28 18411416220049344824
12500047 106 18410009893116608830
12507560 40 18341891896733516826
12892183 10 18261659459533958192
12932764 1 17917434254377030654
13296909 8 18335136505560765973
13380535 76 18192151504064415711
13581323 91 18261113014670525318
14144814 61 18335422369904317098
14178342 30 18186798076132359682
14325111 11 18410015416117419438
14420673 8 17901375707193029898
15219456 202 18272653437313172326
16945 1 18336557125991721183
17804303 29 18337115540850236926
18186145 218 18130518422244344652
19049666 15 18270124500344799766
19786989 88 16845580820006855014
20361792 2 15791724235231692502
20510252 161 18413112762122118153
20559304 39 18188782771956124660
20715346 28 18272657835322727878
21065199 12 18410852170700295050
21501925 9 18260829353434122294
21524375 3 18120937209617224421
21650355 55 18119243115264561323
22182937 141 18200039413299028313
22943178 12 18343025454134661702
23402539 116 18340196501385655943
23557571 272 18270695245495006581
23559900 14 18340491041879558950
2748010 2 18265629692700256759
43471831 8 18113898230365426531
5104073 3 18410857629271484386
5374978 207 18261678185227390987
58807428 26 18115590335915882779
6049 1 18129401344226643654
6333449 129 18409450258930616133
69090 78 18201718479038961007
7097593 13 17969204695273259050
77492 1 16950572090131682390
81228 2 18261686951450840275
84936 182 17475223609880212801
90316 7 17531236232428417076

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.84
2.15
0.92
3.03
0.69
0.11
1.67
2.01
-1.82
0.06
0.57
0.05
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.964

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$