25409
  -OEChem-05241314563D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.2239    2.1270   -1.7188 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -3.7188   -0.2644 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -1.3541    0.8805 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.8386    1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.1559    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    1.2001   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    1.3720    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    2.3133    1.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    1.2363   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -0.2397   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8502   -0.0722   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.6880   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.4829   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -0.8157   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6312   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.1845    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.2748   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -2.0327   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.1463   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -2.1611    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -1.0716    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    1.1148    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    2.2145    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    3.2198    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.7448    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.6064   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -1.0390   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -0.0299   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.6258   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.4587    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1708    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.3395   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    1.3461   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -3.1112    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.4556    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.3584   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    1.4996    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    3.8184   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    3.8806    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.7063   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25409

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
56
39
63
10
69
42
58
45
38
27
46
34
71
5
74
30
4
6
70
51
23
76
9
22
37
66
53
73
36
40
61
13
14
15
59
25
68
28
3
12
8
7
52
43
21
32
49
41
24
75
50
64
55
35
47
62
2
57
67
16
31
60
65
54
29
72
18
44
48
11
20
26
17
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.06
12 0.14
14 -0.14
15 0.06
16 0.66
17 0.08
18 0.08
19 0.12
2 -0.08
20 -0.15
21 0.08
22 0.66
23 0.57
24 0.06
3 -0.08
34 0.15
35 0.5
36 0.37
37 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000634100000001

> <PUBCHEM_MMFF94_ENERGY>
88.8777

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.088

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18130514118956704795
10411042 1 17835239331041927791
1100329 8 17973170814066837167
11135609 201 18201727236740521931
12390115 104 18412554197087595766
12422481 6 17750222626601552022
12633257 1 17972311816280995555
13140716 1 17973453109756983891
13288520 33 9079121059108934975
13965767 371 17898580774093251229
14068700 675 18120650499165505855
14142880 1 18409166610943112053
14341114 328 17967819366219719124
14739800 52 18270949172963074168
14790565 3 18335428992834065532
15183329 4 14261633911206334652
19377110 9 17894628162629057290
21033648 144 18188200997398259781
21033648 29 18131342033763162088
21756936 100 18343014510489315854
23402539 116 18264201590246835670
23522609 53 17677349307037910428
23559900 14 17908990907320244663
25122255 55 11819272235357914936
2838139 119 18059849606425365084
2916195 48 18202280333896644620
392239 28 17677347133077017849
469060 322 17748830725984344349
5104073 3 18187927231334360139
633830 44 18200308793299453175
76465 3 8574415535451606487
7808743 9 18412260610488044977
9896288 288 18334302001942473123
9981440 41 18410017624147964907

> <PUBCHEM_SHAPE_MULTIPOLES>
495.39
13.96
3.66
1.42
22.11
0.75
-0.09
-9.86
-5.03
-4.1
-0.02
0.05
-0.42
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.019

> <PUBCHEM_SHAPE_VOLUME>
308.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$