4031879
  -OEChem-04162405553D

 29 31  0     0  0  0  0  0  0999 V2000
    5.0554   -2.1489    0.1271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.0627   -2.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.5746   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    1.9496   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -0.6774    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.3195    2.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.2778   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -0.0580    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.9188   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.3844   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.7188   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.0304    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.1988   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.4062   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.4196    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.3517    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.1588   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -1.1495    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.7276   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -0.7004    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.8954   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.2155   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.4306   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.4445    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.3346    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    0.3665   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -0.9508    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.3336    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.5518    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4031879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.18
11 0.63
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.19
2 -0.19
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.57
4 -0.55
5 -0.63
6 -0.9
7 0.36
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
003D858700000001

> <PUBCHEM_MMFF94_ENERGY>
67.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18334012830631553372
11578080 2 17773289349560318833
11796584 16 16153417334300539434
12236239 1 18060424638063325979
12363563 72 18260274023011003906
12553582 1 18410020939804123166
12596602 18 17275382123355669890
12633257 1 16415490354275549315
12892183 10 15841551830291336622
13134695 92 18337392741886225157
13140716 1 17976825603734341800
13544653 18 18333454231253182180
13760787 5 18408609175342648188
14289901 80 16271658844378484230
14386348 63 17676776447607927834
15196674 1 18335985281466958836
15375358 24 17749105634040065632
17349148 13 18131355232097552463
17357779 13 18186514406211096157
17862501 102 17775568645321368594
1813 80 18341067245395252124
18186145 218 17095239224623701445
18222031 100 18272646844675568574
200 152 18412543214977487139
20325693 3 15285360617885307411
20645477 70 18187085074579320626
21065201 7 15936407874728765656
21267235 1 18337118891030040798
21728266 224 17060331938229187751
221490 88 17973166411271716939
22646028 1 18059856177055103079
23175994 123 17822297898550868685
23402539 116 18410292484441983435
23559900 14 16877938330937471922
26918003 58 17821729450922945648
2838139 119 9510089988436798643
2871803 45 18113898234918213082
312423 11 18263377918888366724
3286 77 17489297599264822426
34797466 226 16153724136356899022
474 4 17841705511458315616
5104073 3 18265328418435988944
573450 72 17418379090583186715
602551 16 15769489928000323694
77492 1 17917159398145356881

> <PUBCHEM_SHAPE_MULTIPOLES>
376.23
9.85
1.78
1.35
2.01
0.65
0.36
-4.64
-1.06
1.62
-0.25
-2.22
-0.16
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.577

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$