71117559
  -OEChem-04262408533D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.2400    2.2650   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.9289    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.2800    0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.7995    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.4286   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.0395    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.2930    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095    1.0918   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.9373   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.1462   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.0928   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.0052    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0480   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.7845   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    0.8472    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -0.7322   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635    0.8997    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    0.1099    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.6710    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -2.1262   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884   -1.5925    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -0.8787    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.3254    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285    0.6849    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    1.9784   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -1.4459   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.4689    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -1.3470   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.5554    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    0.1508    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.02
11 -0.02
12 0.07
13 -0.07
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.05
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 0.26
5 -0.24
6 0.3
7 -0.3
8 0.71
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043D2AF700000001

> <PUBCHEM_MMFF94_ENERGY>
23.4535

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 16588317111236611220
10680689 15 18408889550918650179
10912923 1 16805324409558820120
11287383 113 18343302595826792274
11315181 36 17458347471855035616
12091667 2 18334295379023092314
12107183 9 17466493521777604216
12236239 1 17095522894281039220
12390115 104 18268718204084081057
12403259 415 18272649065157849328
12916748 109 18335141998760458552
13288520 33 18335704970774473479
13533116 47 15051459276315974118
13760787 5 16128656358001758792
1420 363 18412830200392158690
14341114 176 18202006546953669920
14573314 32 18341896264414557268
15042514 8 18192156112760347651
15242439 84 18272652333749105340
15788980 27 17917709115146160412
16079462 125 18130775768559270216
17844677 252 18411143553982239792
18927931 339 18334861653861767767
19433438 28 18411981381578575320
19489759 90 18259703402267110545
200 152 16200432446644783658
20281389 69 18260264122958919020
20645477 56 18343298184399519999
20645477 70 17489594420550266934
21033648 29 17988628697269420632
21267235 1 18261401078596637995
220451 1 17385724686328770498
22061861 79 17632582626102379582
2297311 6 18410865355775178893
2303208 19 18272102599210068142
23081809 10 17240483602830722154
23175994 123 17632580461217569657
23402539 116 18335415781213462775
23536379 177 18333449824975406602
23557571 272 18409739438725338644
23559900 14 18272368664149575584
239999 70 18273219699409247406
2916195 48 18340480153747118928
300161 21 18040708152087480538
3004659 81 18262241015703047246
34797466 226 18200611297068950292
3545911 37 18412546491874055622
4073 2 18187932824199547850
4214541 1 18410293609697112669
42788 4 18412263939240316298
5104073 3 18335703776045721723
5283173 99 18341894039490278776
542803 24 17022905648998640166
59755656 215 18340492175561358846
6327066 14 17679290872668700821
90127 26 18261118495349592656

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
15.53
1.49
0.83
9.23
0.17
0.02
0.63
0.49
-1.85
-0.09
0.59
0.03
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.781

> <PUBCHEM_SHAPE_VOLUME>
192.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$