4713
  -OEChem-04262418143D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.7792    0.6539    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.5650   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -2.5257   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.5196   -1.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.4432    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -0.4976    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.3469   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.7046    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    0.0508   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.5724   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.5664   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.9007    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.0870   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.2394   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.8730    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.8647    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.3708    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    0.9302   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.9842    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    1.9593   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.4574   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.2883    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.0489   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    2.6985    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.2210    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3466    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642    1.0209   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    2.8929    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.8568   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    0.5120   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    2.2127   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.5554   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    2.1939   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4713

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 -0.14
11 0.47
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 -0.9
5 0.03
6 0.05
7 0.09
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000126900000001

> <PUBCHEM_MMFF94_ENERGY>
83.6808

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16558756697652011612
10498660 4 18202000976086077865
11640471 11 18187657919836640372
11796584 16 17917716773653858406
12173636 292 18058161722864015005
12236239 1 18260261941315635666
12390115 104 17559968632363853593
12403814 3 17968089786272389013
12596602 18 17967819357661322561
12616971 3 17967803943060698226
12670546 56 17676483913222532389
12788726 201 18046905154283628011
13140716 1 18128808837010132155
13538477 17 18408877460411788051
13583140 156 17604157003650712041
13631057 29 17533788366520560043
14386348 63 16702017595458316738
14739800 52 18269539693973353072
15342168 16 16951141676052234372
15375358 24 17132105836438670427
15669948 3 18341606040573958415
15806764 133 17203049706770346482
15842332 3 18261374664131432730
16752209 62 18272358819726506135
1813 80 17607518030493300754
18186145 218 17167861972191892394
20279233 1 16917343740570410650
20645476 183 18333733546120097943
20645477 70 16443332144806884514
20715895 44 17612017189024513613
20871999 31 18130228258464404847
21065201 7 17917985096633456614
21618674 53 18334020501026445402
22079108 93 17385734624624611257
22854114 59 15864074264733584992
23402539 116 17917135126889599805
23557571 272 17775011231965894567
23559900 14 17917997135985612526
3472631 163 18411986862041689541
34797466 226 17488753401239361740
38570 142 17823442486213727516
4340502 62 16950856834100797193
474 4 17604717801735990244
5104073 3 17385444345065333416
5281201 14 15626221299537865336
542803 24 18261112962951504761
6034566 193 16229169463507073092
6049 1 17060054916732662426
633830 44 17967542293885127974
77492 1 18187637007772913778
7808743 9 18343024380303465617

> <PUBCHEM_SHAPE_MULTIPOLES>
389
10.17
1.93
1.41
1.1
0.08
0.19
4.37
-0.61
-1.01
-0.32
1.35
-0.16
-2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.331

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$