54688360
  -OEChem-04242422063D

 33 34  0     0  0  0  0  0  0999 V2000
    4.0675    1.5608   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.3692    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -2.4985    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.7675   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.1711   -0.3649 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.7467   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.5137   -0.3497 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.4209    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.0154    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.0028    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -1.2809    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    0.7669   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.7663    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.2438    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -0.6140   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -0.5636   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.0477   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.3853    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    0.1264   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    2.1257    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    1.4963    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    1.5574   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -1.8329    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.7846   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -1.1482   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.6829   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.9188    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.1909    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    2.1046    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    2.2852    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    0.9217   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    2.1003   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -2.8139    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54688360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 0.08
11 0.54
12 -0.06
13 -0.18
14 -0.15
15 -0.15
16 -0.14
17 0.71
18 -0.15
19 0.13
2 -0.53
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.45
4 -0.57
5 -0.52
6 -0.52
7 0.91
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 1 8 11 12 16 17 rings
6 9 15 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
03427A6800000002

> <PUBCHEM_MMFF94_ENERGY>
84.4408

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17975974260060840978
10595046 47 18412262822385360571
10912923 1 18341896238375851819
10968037 39 18412262853083088935
11524674 6 15410894089838202919
12107183 9 17619068334968731947
12166972 35 18409169926057276476
12236239 1 18201440259393791656
13073987 5 18410857624802365192
13167823 11 18341328903503764687
13533116 47 18411979139674465426
14251764 18 18260545628770137992
14341114 176 18409174294112265395
14528608 73 18410577279729016390
15196674 1 18410576137009532088
17834072 33 18411980247717751999
17844677 252 18268718220498578395
18335252 98 18335145336435857603
18681886 176 18343015640224139128
19489759 90 14779263108017088237
200 152 18272086085208085737
20028762 73 18341890728466476542
20157964 124 18334858316228729234
20645477 70 18340488863972696870
21033648 29 16588020169782045287
21065198 48 18341051822125428801
21267235 1 18412833468951922211
221357 26 18342738507264406544
23402539 116 18413385437048306399
23402655 69 18413952789279960878
23559900 14 18338229470814899609
3004659 81 18335985277409167010
335352 9 18408610263035030094
34797466 226 17060342954931201256
350125 39 18413107260374714617
3545911 37 18409450305785002544
4073 2 18041005067503659163
4214541 1 18339924818775870921
4325135 7 18341894099856567581
474 4 18040721393640472128
5104073 3 18337113371337410529
59755656 215 18409171017458400622
59755656 520 17603578673008382555
67856867 119 18337954609697765917
7495541 125 17632570574202691795
9709674 26 18339369556840893883

> <PUBCHEM_SHAPE_MULTIPOLES>
412.55
16.26
2.17
0.66
6.04
0.21
0.01
-1.77
-2.68
-0.98
0.11
0.13
-0.02
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.259

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$