17477
  -OEChem-05112407293D

 43 44  0     0  0  0  0  0  0999 V2000
   -5.3735   -2.0666    1.8277 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765    2.0642    1.8312 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    3.1014   -1.0262 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -3.1003   -1.0271 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3524    1.1571   -1.5330 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519   -1.1554   -1.5373 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.0004    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2507   -1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.2495   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162   -2.2352   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.2357   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317   -1.1705    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341    1.1688    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.3952    0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.3948    0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    0.5403    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5408    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -0.4005    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    0.3998    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.1311    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.1324    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -0.2479    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332    0.2477    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.6339   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -1.6334   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.2670    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.2672    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    0.8456   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.8449   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546    1.7866   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -1.7855   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1723   -1.2285    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    1.2279    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    1.0255    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.7575    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.0280    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.7571    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.0003    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.0025    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.6401   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -2.6383   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150   -2.8901   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    2.8904   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 32  1  0  0  0  0
 10 42  1  0  0  0  0
 11 33  1  0  0  0  0
 11 43  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 29  1  0  0  0  0
 23 33  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17477

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
70
14
3
69
4
22
97
67
103
27
92
80
101
65
34
74
12
93
36
41
13
7
91
44
2
6
57
95
35
45
55
98
39
64
59
100
90
10
28
26
73
37
86
89
11
105
15
52
43
53
81
75
42
17
18
104
79
63
102
77
19
82
76
9
84
23
31
33
21
51
49
40
25
94
87
78
88
66
71
46
16
72
56
54
47
62
24
83
38
32
58
5
85
30
68
20
48
96
60
50
29
8
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 -0.65
11 -0.65
12 -0.57
13 -0.57
14 -0.55
15 -0.55
16 0.12
17 0.12
18 0.08
19 0.08
2 -0.08
20 0.34
21 0.34
22 0.09
23 0.09
24 0.08
25 0.08
26 0.57
27 0.57
28 0.08
29 0.08
3 -0.08
30 -0.15
31 -0.15
32 0.63
33 0.63
38 0.37
39 0.37
4 -0.08
40 0.15
41 0.15
42 0.5
43 0.5
5 -0.08
6 -0.08
7 -0.56
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 donor
1 15 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 32 anion
3 11 13 33 anion
6 16 18 22 24 28 30 rings
6 17 19 23 25 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000444500000001

> <PUBCHEM_MMFF94_ENERGY>
141.5908

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410851070787792442
10299344 5 15769775753689006554
10391435 84 18187365437117212779
10677351 14 18410013212773134831
11135926 11 12751235861856962941
11315181 36 16226054392747154721
12082328 90 17988926630877346273
12089408 11 16153427242209789880
12758862 11 18335425702825404523
13811026 1 18410291397778210820
14118638 360 18337671897463927625
14294032 229 16732977596475859583
14512766 119 17897440584815014725
150020 25 18410575071778177040
15064986 266 18200878375505487393
15183329 4 16630520717911519556
15328684 2 16516512318478970448
15419008 47 18412256225237518921
15419008 91 18261658342779956485
15461852 350 18113623386944145431
15510794 2 18410012122342129754
1577012 14 17095799928710140977
15840311 113 18342461452848014340
1754911 235 18335136484117558565
17686467 74 18040998466692871141
18335252 98 18413110558571948931
21792965 169 17346609577720156800
335507 130 18410291449412803293
4073 2 18335424551684907019
44280117 145 18340485660591414159
44880568 143 18263366901781061165
4625314 4 18410856585409593347
4874694 18 18333445430976527563
636775 8 17458635558153323539
6691757 9 16588317072719302489
67123 10 18410573993741385733

> <PUBCHEM_SHAPE_MULTIPOLES>
699.69
37.76
2.84
1.66
0.02
0
0.22
0.01
-6.91
0
-0.32
0.01
0
6.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.601

> <PUBCHEM_SHAPE_VOLUME>
437.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$