5281670
  -OEChem-06042102443D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.2143   -0.8878    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.6285    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    1.7647    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.8299    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.0752   -2.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -2.9790    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -0.8578    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.4943    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.2560    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.7474    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.0360    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    1.5115    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.7121    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.5766    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.9170    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.1900   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -1.8392    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.5947    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -0.1591    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -0.4660   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.4354    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.5889    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.8876    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -0.5323   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.0429    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.5858   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.5298    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.3613    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.5055    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -0.2128   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.7401   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.9321   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281670

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.09
13 0.47
14 0.08
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 16 19 20 21 22 rings
6 8 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
366

> <PUBCHEM_CONFORMER_ID>
0050978600000001

> <PUBCHEM_MMFF94_ENERGY>
66.4013

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186522103140454963
10319926 262 18198039440650449874
10411042 1 18266457797155817595
10616163 171 18410573963740483419
11046707 91 18409448102714693107
11796584 16 18269557144261958606
12107183 9 17541370242581574810
12236239 1 17749392533998171506
12363563 72 18339647857567318603
12553582 1 18408324406252803931
13140716 1 18340488962835949273
13288520 33 18410573989483582091
13583140 156 17916853643787249694
14115302 16 17749112231030814858
14178342 30 18130521746749660955
14386348 63 17846218834753811654
15099037 37 18272084998180446188
15196674 1 18410572928616169017
15375358 24 17917991646336711748
16752209 62 18333724719740661331
16945 1 18411140195533936169
17349148 13 17530964670483690554
17804303 29 18413386544738710937
18186145 218 12829204473164732637
19141452 34 17775004630796677167
200 152 16732983102866259244
20028762 73 17985829465747565135
20600515 1 18270970050615061164
20691752 17 17458619072739427809
21033648 29 17203596073733939594
21065201 7 18341894039732520922
21267235 1 18408608089006390955
2297311 6 18341901783532032334
23366157 5 17970629824966869700
23402539 116 18410569574483931902
23557571 272 18130228147228122376
23559900 14 18271250400652621430
2748010 2 18267860765260305461
3004659 81 18040711502067227278
312423 11 18189626110385936041
335352 9 18410290325064989821
5104073 3 18342459282813383217
573450 72 18260824882389069490
59755656 215 18267304231677126150
602551 16 18413107256058635410
67856867 119 18188214316329805908
7471813 234 17530686502853617156
7495541 125 18202561800657954440
77492 1 17676492705363283696
7970288 3 18338232798793042483
8863177 126 17536044590773267059
9709674 26 18200317598013986702

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.35
2.33
1.08
5.3
0.58
-0.27
-4.77
0.61
-3.33
0.09
1.42
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.253

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
