53299521
  -OEChem-05052410573D

 41 45  0     0  0  0  0  0  0999 V2000
    6.1700    1.1581   -0.2586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -1.9988    0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.4771    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.5465   -0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.0470    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.4714    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    0.6674    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.2887    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.1739   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    1.0798    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.7051    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.2928    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    2.0332    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.2354    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -1.0796   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.4007    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    0.9756    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.1828   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.7448   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    0.4886   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -3.4769   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.5483   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    2.7557   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -4.0392   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -3.1012    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    2.4382   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.0327    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.4580    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    2.3947    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    2.9891    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -2.0446   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    2.3553    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.2864    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    2.4517   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -1.4476   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387    0.7400   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -3.9317   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    3.4503   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -5.0068   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -3.0668    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.8926   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299521

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.03
11 -0.18
12 -0.14
13 -0.18
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 -0.01
26 -0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.33
6 0.13
7 0.32
8 0.23
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
3 3 4 6 cation
5 2 14 21 24 25 rings
5 3 4 5 6 8 rings
6 12 17 18 22 23 26 rings
6 3 6 9 10 11 13 rings
6 9 10 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D494100000001

> <PUBCHEM_MMFF94_ENERGY>
51.7968

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17979922932527977063
10693767 8 18131073680539736806
11045515 52 17760091709559704806
11135609 187 18410009970526734088
11582403 64 15909910809015737570
11963148 33 18194108841185271955
12422481 6 18047165503101160824
12788726 201 17417536817917168769
13009979 54 17771910428491534467
133893 2 18194704599680457464
13540713 5 18058735672333982025
15183329 4 18335707156839247252
15475509 35 12391229470002376413
15961568 22 17748821917280851053
16752209 62 18051971725655000674
167882 2 18408610236463522034
17492 89 18341609262242977303
17818456 19 17556301661741907649
1813 80 18047466725673269050
18681886 176 18265607861408267752
19591789 44 17691689304452616995
20554085 129 18058996389902641016
20612939 158 18338795616054988875
20775438 99 17109835026781608340
21033648 144 17678448877851002069
21344244 246 18412548691525637134
22149856 69 18343027701410165683
22393880 68 17917421094676317863
23366157 5 18262237707544222227
23522609 53 17988098725098492225
23559900 14 18199172998225719083
23569917 315 18411422838932460882
25147074 1 18059300847048807673
266924 1 18130232558011764881
312423 11 18201444619392323787
350125 39 18198339564063981105
38695281 34 18410857693917734046
397830 11 17968396576356301873
4017518 198 18201448000228418838
4280585 95 17905040357540787186
46194498 28 18189046517576713559
474 4 18260547835481248081
59755656 215 18411700984833821764
67856867 119 18340761550981855939
9981440 41 18264772232291096218

> <PUBCHEM_SHAPE_MULTIPOLES>
521.11
11.79
4.05
1.12
6.92
4
-0.02
-5.36
-3.52
-5.05
-0.76
-0.11
-0.51
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.481

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$