67997862
  -OEChem-05032416353D

 34 35  0     0  0  0  0  0  0999 V2000
    6.9648   -0.1407   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.3514    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.5232   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.0146    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -0.8215   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.2310    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -0.3828   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.4438    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.3538   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.1618   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    1.6697    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946    0.8629   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.2174    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.2930   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.7520    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.3110    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    1.1265   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -0.9185    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    0.0206   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.8746    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -0.9983   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.3809    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -2.0734   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -2.8412   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -2.6277   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    2.6391    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154    1.2045   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    1.1468   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    1.3575   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.1592   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.5206    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.8615   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.7838    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -0.9571    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  3  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67997862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
17
12
8
5
13
11
16
1
14
15
10
7
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.14
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 0.03
5 -0.14
6 -0.15
7 -0.15
8 -0.18
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
040D90A600000002

> <PUBCHEM_MMFF94_ENERGY>
57.4911

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411418444457191303
10912923 1 18408038515659199506
11089746 13 18408041827601418880
11287383 113 16845570950298479192
11315181 36 16845291657460534705
12091667 2 18412829092369633275
12107183 9 17689997830071312969
12236239 1 18410292514469720775
13167372 99 18261392196119252416
13167823 11 18411698811338004111
13533116 47 16370995270868499160
13631057 29 18337669836861535099
1420 363 14692573229688638021
14251764 18 18333167272325927368
14528608 73 18410012165001301556
15183329 4 18407758127314443796
15788980 27 18411420622169231635
17834072 33 18411980286298474669
17844677 252 17703791456897853593
19489759 90 17704072885051715297
20281389 69 18113054935000955205
21033648 29 15792000225429561037
21267235 1 18342176717927782811
220451 1 18413111653783308570
23081809 10 18260548952531421654
23402539 116 18413387644039199164
23402655 69 18409729564548123371
23536379 177 18413671296717192682
23557571 272 17060349487128208889
23559900 14 17917982919348353489
29717793 49 18342182155160960766
300161 21 18409444791025804570
3004659 81 18342178822171880438
335352 9 18114185238156306182
34797466 226 17203334454396520229
3545911 37 18273215288087138771
4073 2 17968101975220913250
4214541 1 18342738529071201513
42788 4 18408604764126443833
4325135 7 18410854352079379743
5104073 3 17604151553411138440
542803 24 18334013891219365625
559249 180 18342454842007362335
59755656 215 17988649549710091678
59755656 520 17458062681564928491
67856867 119 18341330110263214632
7495541 125 17489021668995951880

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
17.47
1.53
0.88
7.53
0.2
0.03
-2.18
1.76
-1.49
0.14
-0.08
0.06
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.617

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$