5483111
  -OEChem-04192421563D

 39 41  0     0  0  0  0  0  0999 V2000
    4.4150    1.3914    0.4867 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.7124   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    2.0035   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.7924    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    2.8345    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    2.6389   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.5755   -0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.4729   -0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6431   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.1607   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8093    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.2392   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.7008    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.2352   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -1.5612    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -2.5357   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.9323   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -3.4186   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.3197   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -1.1007    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.9343    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    1.4057   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.0140    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    1.2391    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -2.4403    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    2.7667    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -1.2838    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.9326   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -3.6203   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.4835   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    1.2668   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -1.7978    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660   -0.1297    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    2.0770    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -2.5994    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251   -2.5336    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -3.2377    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    1.0345   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    3.2632   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  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
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5483111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
12
5
2
9
10
6
8
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.5
10 0.09
11 -0.05
12 0.36
13 -0.14
14 0.56
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.68
20 -0.14
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
38 0.5
39 0.45
4 -0.65
5 -0.65
6 -0.53
7 -0.49
8 -0.46
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
4 1 2 4 5 anion
6 19 20 21 22 23 24 rings
6 9 10 11 12 13 14 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0053AA6700000001

> <PUBCHEM_MMFF94_ENERGY>
106.7387

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.911

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338228396793721888
10411042 1 17836648518343547246
10493431 412 18197210558885305120
10835480 77 18409442554086964901
11370993 144 18339366237110287625
11405975 8 18339082558567220163
11578080 2 17170100457131921444
11963148 33 18261951976229236259
12107183 9 17766568945570195953
12422481 6 18266433474671267626
12507560 40 18410573951377372893
12592029 89 18411981386305916474
12596602 18 17275109474378490443
12730499 353 18411426128649672954
12892183 10 18413671305555248581
13140716 1 18053377996315188432
13402501 40 18335143115573710139
13533116 47 18201155460660987795
13583140 156 18202275936050762501
13911882 115 18336275620971533435
14341114 176 18410018702384689713
146900 427 18060702801061115155
14790565 3 18050289460022039860
14863182 85 18335711558964318102
15196674 1 18410012109309216455
15475509 84 17701261317370482048
15927050 60 17402620039504730548
15961568 22 17676494960047678524
16126227 98 17979355588659514240
17492 89 18410014317149831611
17844677 252 18341057298461795697
17913733 40 18202281441713604794
1813 80 16950569861281169525
20645477 70 18337952286030398030
20739085 24 18335139778584379804
21033650 10 16372139780172562653
21065198 57 18337955572075778055
21065199 12 18410013217648103627
21197605 99 18194125333110310211
21267235 1 18269280058651926502
21452121 103 18340760464829818810
21781051 124 18261688055817143810
21859007 373 17460301154601698133
221490 88 18338519625356045358
23557571 272 17458344100427307637
23559900 14 18194679267884561807
239999 70 18273221876551439350
3178227 256 18412545427645378248
33824 294 18411418401971917338
3421961 26 18339923693331272802
350125 39 18339922615826789804
4073 2 18187653513574890643
4214541 1 18264773169184562949
4340502 62 18271804657565660138
465052 167 17894344510536587072
484989 97 18338252500619912518
5104073 3 18411139087337201651
59755656 215 18410578391819552156
8272917 22 18342459214457746750
9709674 26 18261401065817465147
9995097 60 18410853222777443165

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
13.36
3.37
0.86
10.79
1.5
0.18
-1.13
3.12
-2.2
-0.11
-0.21
-0.01
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.248

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$