2172366
  -OEChem-04262410063D

 42 43  0     0  0  0  0  0  0999 V2000
    5.0660   -0.7598    2.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.7371   -2.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    0.4153    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.2217   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    2.8017    0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    2.1706    1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.1785    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    2.0738    0.7115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -0.7676   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    0.1882   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.2089   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -0.4604   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    0.0218    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.9387    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.1861   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.5418    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.5194    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.4053    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -1.7448   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -1.0425   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    0.2146    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -2.0493   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -1.0697   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    1.8709    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.1540   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -0.5541    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.9619    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -0.0782   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.3788    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -2.2253   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.7754    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -2.5638   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    0.9506    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -3.0491   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -1.3082   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    2.6537   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    2.4713   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    2.4386   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -0.8137   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -1.4558    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450   -0.1179    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    3.7083    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 27  3  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2172366

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
57
73
66
78
33
34
45
48
41
28
50
70
52
59
56
27
71
17
38
61
16
47
63
49
72
35
39
51
32
40
19
46
21
55
30
36
65
14
62
53
76
3
75
60
2
77
67
25
58
31
29
44
20
37
54
9
42
15
68
13
10
11
22
43
5
8
74
23
18
6
12
4
69
64
7
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.08
11 -0.15
12 0.12
13 0.08
14 -0.15
15 -0.18
16 0.18
17 0.09
18 0.08
19 -0.15
2 -0.36
20 0.62
21 -0.15
22 -0.15
23 -0.15
24 0.63
25 0.28
26 0.28
27 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
42 0.5
5 -0.65
6 -0.57
7 -0.55
8 -0.56
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
002125CE00000001

> <PUBCHEM_MMFF94_ENERGY>
105.7723

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.812

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18054502789413523783
10595046 47 18334296491672972591
10638233 991 18113904895922210524
10912923 1 18113335319039823491
11315181 36 18187364350901995363
12107183 9 17760361090130017659
12236239 1 18260828203000136818
12403259 415 17131830967317021859
12596602 18 17458628934590507603
12616971 3 17822009765952615665
13533116 47 16660636341892332554
13782708 43 16629702651612415380
14294032 229 18194126218316736624
14856354 85 18341054116213400391
15183329 4 18040152924437739575
15419008 47 17203326714902299233
17844677 252 18060702818299019537
19377110 9 18113896044083939763
19489759 90 18342175566407120699
20511986 3 18188477008670277737
21033648 29 16702006561988202659
21033650 10 18194711205377231357
21236236 1 18342738494980358567
21267235 1 18271527602754297503
21344244 78 17677590044249772664
21792961 116 16630535004059396838
2303208 19 16917356952079717647
23081809 10 18186801378803850571
23522609 53 18115610187170971917
23559900 14 16988558017758663954
23569914 152 15189119016323495525
3004659 81 18333448742691321938
335352 9 18343295969525925365
3411729 13 17984971855256759016
34797466 226 17131835407980844536
350125 39 18413109477110556721
397830 11 16557610018678092915
4325135 7 18333168358034684207
5104073 3 16878510167304881544

> <PUBCHEM_SHAPE_MULTIPOLES>
518.21
19.32
2.17
1.58
1.96
1.13
-0.34
0.38
0.51
2.43
0.12
-3.15
0.24
-3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.358

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$