439316
  -OEChem-04192416443D

 23 23  0     1  0  0  0  0  0999 V2000
    1.5519   -1.1095    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.6256   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -1.8883   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.0150    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    1.0443   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.0236   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.6879    0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0403    0.6606   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.5249   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.6625    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.7938    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.8291   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.4890    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.2183    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    2.0881   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.2472    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.2826   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.5993    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.0422   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.5723   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    2.2518    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -2.0665    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439316

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 0.66
12 0.56
13 -0.14
14 0.56
18 0.15
19 0.15
2 -0.57
20 0.36
21 0.36
22 0.15
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B41400000001

> <PUBCHEM_MMFF94_ENERGY>
21.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.662

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17417812885107923485
12251169 10 18343582919346183016
12932764 1 18410292523070607828
13296908 3 17967529038924942973
13538477 17 18413387652724079253
14144814 61 18412829066378380725
15076042 46 18199749150301842648
15375462 189 18337392741901542689
15669948 3 18131068268315797781
15775835 57 18343589555012672264
16945 1 18202285784120660965
17804303 29 18057049012564166886
19422 9 18337678520641095136
20279233 1 16226041210579809057
20361792 2 17458623376512345238
20442098 301 18413102849200578526
20510252 161 17917722249204170321
20871998 184 17917714647138014447
22445834 79 18335983082042529856
23236772 104 18336827597161791192
23463225 33 18411985749554936669
23552423 10 18121781900693163789
23598294 1 18059574745265507271
2748010 2 17404020327485770095
3312278 4 18337672039308637647
369184 2 18413103953065208901
7364860 26 18342460352824741516

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.66
1.74
1
0.71
0.18
-0.09
0.72
-0.76
-0.03
0.03
0.08
0.13
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.382

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$