71117635
  -OEChem-05052415133D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.8960    2.1656    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.0164   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    0.1539   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -1.9042   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.1682   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.3380    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.9873    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.3588   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    0.8693    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -0.1985    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    0.6735   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.1193    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.0523    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.0273   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.8897    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.0219   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.8120    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.0998   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.1828   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.7778   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -2.2245    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.0016   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -1.7691   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.3869   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.9158    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.7848   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    1.6447    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -0.0333    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -1.6709    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.7440   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -1.5260    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784    1.8743   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.2434   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117635

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.02
11 0.3
12 -0.02
13 -0.07
14 0.07
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
24 0.15
25 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
4 0.26
5 0.3
6 -0.24
7 0.71
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
043D2B4300000001

> <PUBCHEM_MMFF94_ENERGY>
27.4233

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17981041135995804831
10595046 47 18335983151205118102
10912923 1 18259982682742405954
11315181 36 18411702109951755472
11524674 6 16056598789813159735
12091667 2 18413390955496004906
12107183 9 17687460170551863498
12236239 1 18186238441640288130
12390115 104 17845104969783676489
12596602 18 17603589650875686769
13167372 99 18260547780100808524
13167823 11 18335417985117553178
13288520 33 18272087236665684887
13533116 47 16950554447017941242
1420 363 15626226831566238982
14251764 18 18410576206303865843
14528608 73 18335986462846547108
15183329 4 18411703175483413868
17834072 33 18335700568111014326
17844677 252 18060139877268102104
18927931 339 18273216434828037671
19489759 90 18131069333472994131
20281389 69 18260265239740132348
21033648 29 15841259364261168594
21267235 1 18341332310198833495
220451 1 17967816054931925714
22061861 79 16271935891571051860
23081809 10 18334294288449493798
23402539 116 18341889705762197439
23536379 177 18334293163046665114
23559900 14 18200867486887490865
29717793 49 18412830183998227934
300161 21 18333446560726323970
3004659 81 18409168788824093402
335352 9 18342172281231899557
34797466 226 17560810974002737900
3545911 37 18343303651903463274
4073 2 17822579408261994402
4214541 1 18411136939542433464
42788 4 18408603665073654510
5104073 3 18334294297129060984
542803 24 18334012800614189998
59755656 215 18059863822983354278
59755656 520 17167861980555117227
6327066 14 18046058260564913573
67856867 119 18264209282607115636
7495541 125 18201997776735953248

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
17.07
1.54
0.77
10.1
0.01
0.02
-2.07
0.42
-1.39
-0.03
0.39
-0.02
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.58

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$