2797994
  -OEChem-09192606513D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.5385   -2.6443   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.8106    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -2.8587   -0.1668 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.7769   -0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.1754    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.0468    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.1472    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.6284   -0.0991 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.3447   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -0.5063    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    1.2554   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.5008    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.3582    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    0.5828    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.7240   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.1746    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.1829   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -2.1322   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.5367    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    3.2385    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    1.6430   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    2.1088    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.1252    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -1.5236    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    2.2420   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    0.5739   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -1.2005   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -0.8077    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.6190    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -3.1990   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    0.8180    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    2.9279    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    4.3209    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.9907   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2797994

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 0.37
11 0.28
12 0.28
13 0.1
14 -0.15
15 0.19
16 0.12
17 0.13
18 -0.15
19 0.57
2 -0.56
20 0.06
29 0.15
3 -0.52
30 0.15
31 0.37
4 -0.52
5 -0.57
6 -0.84
7 -0.55
8 0.91
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_CONFORMER_ID>
002AB1AA00000001

> <PUBCHEM_MMFF94_ENERGY>
76.439

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051132484650609734
10608611 8 18334574633892114021
10967382 1 18411138047849711152
11471102 20 18339078194342604415
11680986 33 18335427910295967651
12173636 292 17474667733785180172
12390115 104 17764889261054687720
12403259 226 18262515892918407765
12403259 415 18186518787763527141
12403260 363 18340478989847631801
13134695 92 18267015068687298046
13140716 1 18336825398328745242
138480 1 18339080376528856080
15042514 8 16896799662880943634
15196674 1 18410293640447504059
15219456 202 18334576854326824585
15475509 35 16950557770589496738
16945 1 18341055129271488470
18186145 218 18272379671823850377
18785283 64 18334576888665730268
200 152 18059003987646883271
20645477 70 18412824672879953783
20671657 1 18412269457946419484
20681677 76 18334856143212634907
21029758 11 18267584611457696838
21501502 16 18269550718352294486
21524375 3 17911524508152991156
221490 88 18408610270596517667
23175994 123 18266746766148599535
23227448 37 18340485681006109959
23366157 5 18114457976747452522
23402539 116 18056468453018329414
23557571 272 17168145586373312997
23558518 356 17971470955778203658
23559900 14 18411696552295878898
2748010 2 18338242685891185982
3091708 16 9288335037042631266
3286 77 18334016047314170919
34934 24 18411130317283508018
350125 39 18266465475776419658
3524813 1 18187076209529601213
474 4 18413103987287673929
5104073 3 18334863827135793241
633830 44 17988376896712173117
7364860 26 18411983589550448368
9709674 26 18335704970463490675
9981440 41 17978781638893018976
9999458 23 18334576819650822119

> <PUBCHEM_SHAPE_MULTIPOLES>
365.9
8.22
3.48
0.73
5.09
0.86
-0.01
2.4
-0.05
-4.27
0.1
0.5
0.08
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.975

> <PUBCHEM_SHAPE_VOLUME>
205.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$