3295
  -OEChem-04162419113D

 26 27  0     0  0  0  0  0  0999 V2000
   -3.8198    0.3446   -0.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    1.4017    0.1805 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.1045    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    1.7261   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -0.7549   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.1147   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.2391    1.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.3484    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -0.9645   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    0.0578   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.6613    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.3812    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.9992   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.6949    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    1.1729   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.0618   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.6921    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -3.0289   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.4974   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.5312   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.8922    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.6923    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.9812    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    2.0286   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.7053    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.3358   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3295

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.5
10 0.32
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.08
22 0.42
23 0.42
3 -0.36
4 -0.65
5 -0.65
6 -0.57
7 -0.98
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 2 6 8 9 10 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00000CDF00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1245

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342170033930171579
11471102 20 18340481184074948542
11543360 7 15123214589758946104
11796584 16 13470694728402375124
12644460 14 18261673688655368194
12670543 26 18273221876756914292
13214271 11 18259704527459014151
13288520 33 9511472125811970872
13380535 76 18410291415164295618
13583140 156 16588297328284903185
13760787 5 18411416176809592879
14576447 43 18058430149703830647
14911166 2 18202002166208275668
15196674 1 18411134701743055575
15219456 202 18335139731197152091
15375358 24 18114183025140223595
16945 1 18341326721412192211
17834072 33 18131064961138238710
18186145 218 17489579078357210801
19784866 170 18333736814183658080
204376 136 18408605872391802954
20645477 70 18197207058386933895
23402539 116 18272082825322802460
23402655 69 18272082756445050501
23559900 14 18126556826279280130
2748010 2 17981034537975575818
293599 30 18411703218638828104
296302 2 18333730195739255677
3071541 37 18409731729908148230
366044 4 18410572916263991058
449060 50 18335424560142368318
449060 62 18413671296923096362
474 4 17604152622868472620
474229 33 18409166648938798130
4990 188 17561088012119573572
5104073 3 18335138631400708113
633830 44 18262514763315894903
81539 233 18335419037236834654

> <PUBCHEM_SHAPE_MULTIPOLES>
309.4
10.12
1.73
0.81
3.21
0.37
-0.08
-4.19
0.93
0.4
0.15
-0.57
-0.05
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.618

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$