64959
  -OEChem-06042102353D

 32 34  0     1  0  0  0  0  0999 V2000
    2.2147   -0.4092   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.1617    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    2.3325   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -2.3425   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.9710    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    2.5408   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.4057   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.2548   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.2016    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    0.2903   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.3991   -0.3547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8294    0.9589    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2686    1.1501    0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5012   -0.0638   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0303   -1.2701    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.0012   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.7491    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -1.1048    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.0155    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    1.4439   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.1866   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.2382    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    1.2452    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.1616   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.6024    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.0511    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -2.3439    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.8092    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    2.3996   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    2.0222   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -2.5249   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.4255   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
14
5
11
6
16
1
15
8
13
7
10
9
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 -0.49
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.09
17 0.04
18 0.14
19 0.72
2 -0.68
20 0.69
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.37
31 0.4
32 0.37
4 -0.68
5 -0.57
6 -0.57
7 0.05
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000FDBF00000003

> <PUBCHEM_MMFF94_ENERGY>
45.3616

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259977193684998653
10608611 8 18411979203982813160
10646746 165 18409165497892590740
1100329 8 16539330212774713768
11405975 8 18412546474805073409
12403259 226 18340483456487032145
12403259 415 18412263934660772273
12403260 363 18411408514725060959
12507560 40 18411976988280575544
13134695 92 17489294249369945912
13140716 1 18341051826304514137
13464514 151 17981887441387681221
13675066 3 18272642437970551066
14866123 147 16830664544939053242
15196674 1 18410011039498271877
15219456 202 18343018921415440772
15442244 35 18409448059896901832
16945 1 18124021584023967355
17492 89 18409167739961257218
17804303 29 18408889512042515358
18186145 218 18272661125019724008
19049666 15 18412823616228217744
19591789 44 18409729556153796459
200 152 17489299789814174743
20510252 161 18339081592136424489
20645477 70 17917159372491721542
21065199 12 18410853295691517608
21524375 3 18336542703802641095
23559900 14 18341891841062504758
3004659 81 18043257839009003886
335352 9 18193838145715377828
350125 39 18336552638040780675
4214541 1 18408604742746526980
495365 180 17632279190994872480
5104073 3 18410012139041568555
69090 78 18201435938852364623
77779 3 18408324393125120364
81228 2 18044087089096264803
9709674 26 18337113457506345970

> <PUBCHEM_SHAPE_MULTIPOLES>
356.45
8.35
2.6
0.83
0.11
0.26
-0.09
-0.64
0.47
0.17
-0.09
-0.33
0.18
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.824

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
