5025647
  -OEChem-04162406503D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.4550    1.5640    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -3.0325    0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.9209   -0.6520 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4884    2.8715   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.6970    0.1339 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5663    1.7966    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -1.7371   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -0.7390    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.8858   -0.3245 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7805    1.6958    0.2882 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6330   -0.5049   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.6016   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -0.7543    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -0.5598   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    0.5511    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    0.3978    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -1.9177    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -0.6883    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.5959    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -2.0108    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.6519   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.2919   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -2.1165   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.9652   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -2.5677   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.6170   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600   -0.8345    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.6888    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5664    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -2.9174    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.6623   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    1.1632   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -3.0953   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -1.0482   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  2  3  0  0  0
 14 26  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  3  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5025647

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.91
11 0.11
12 0.22
13 0.03
14 -0.15
15 0.62
16 0.13
17 0.69
18 -0.18
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.54
8 -0.49
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 13 16 20 22 23 24 rings
6 7 8 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
004CAF6F00000001

> <PUBCHEM_MMFF94_ENERGY>
90.9068

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18340757170157418938
10366900 7 17167863054333584808
10411042 1 18193559094330057363
10595046 47 18334577949538431174
11405975 8 18411132507157387210
11524674 6 16917347035227494303
12107183 9 17614837418652217282
12616971 3 17775279495691774574
13167823 11 18410852166115631758
14341114 176 18410296895436699916
14420673 8 18267589009425554582
14933364 13 18411141324883351750
15183329 4 18411700950753697122
15196674 1 18411135861421415024
15250474 111 18261659394467052794
15788980 27 17489583455081969950
15880784 105 18411705412961110363
17844677 252 18411706486671116482
1813 80 17022899077213641148
18927931 339 18410860962699212831
21267235 1 18411143528254341654
21315763 129 18410292506476138494
221357 26 18411697690715140448
23559900 14 18410567383892251401
3004659 81 18336549318632746342
350125 39 18411139125875901052
4073 2 18114468941588404890
4214541 1 18411136905045421614
5104073 3 18412258441328815330
7495541 125 17918269887572450258
77779 3 18411135840041329202
9995097 60 18272932691807803598
9996256 80 18410012134873395794

> <PUBCHEM_SHAPE_MULTIPOLES>
438.77
16.29
2.83
0.7
3.59
0.64
-0.02
-2.92
0.54
-1.29
0.1
0.03
-0.02
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.925

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$