53502228
  -OEChem-05032423053D

 44 46  0     0  0  0  0  0  0999 V2000
    7.5477    1.9641   -1.0937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -1.0598   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -0.4669   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -1.0533   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.3606   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    1.3919    0.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.6808    1.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -1.0858    1.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.3254    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.5673   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    0.8355    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.4168   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.1452   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401    0.3770   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -1.6434    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638    2.7177    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    1.2535    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -0.7393    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.0871    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.1842   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.6445    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.4500   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192    1.2788    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.1816   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.0044    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    0.1124    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -2.0803   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -2.2930   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    1.2614    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    1.6036   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.2693   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.8027   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -2.6746   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.8818    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    3.4686    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    2.8714   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    2.8614    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    1.6278    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784    0.2074    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056    1.8375    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.7524   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.7344    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.3646   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    1.8458    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53502228

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
88
16
54
22
2
79
48
94
109
10
21
82
87
49
1
13
27
69
92
42
50
33
73
58
52
25
70
20
84
12
100
108
59
86
47
9
71
24
62
64
43
61
55
34
95
90
99
23
31
32
15
5
85
78
37
103
96
72
3
111
51
105
29
104
35
74
57
101
106
40
77
93
68
66
17
83
91
89
102
60
107
6
14
11
80
56
26
30
39
18
36
67
46
76
65
53
98
41
75
7
97
81
110
44
28
4
38
8
63
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.27
11 0.3
12 0.3
13 0.45
14 0.69
15 0.3
16 0.3
17 0.3
18 0.43
19 0.05
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.57
4 -0.81
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.66
6 -0.66
7 -0.34
8 -0.34
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0330611400000013

> <PUBCHEM_MMFF94_ENERGY>
53.552

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15647054884731649204
10378564 45 15985099700162863138
10554248 39 18055334869826289135
10670039 82 18201718414271566449
10721379 63 18128263285943567846
10753850 27 11672065237769539246
11088757 655 13768794398645937329
11135609 201 18113336431299190320
11724838 91 17023188266036108139
12236239 1 18410289198839559231
12555020 224 12751232619224564037
12596602 18 17895760595761659369
12633257 1 15502383347850769562
12760667 363 11743844663734184255
12892183 10 15719662148473453735
12895836 83 18131067147371700263
12895837 130 18268434705866349588
12954195 1 14764076623291745619
13177829 20 12468640547616861822
13631057 29 17751356399273912043
13885169 86 17895201064322988060
13914758 101 9799699190834145235
13955234 65 17751072523057016458
14341114 328 17967532354982593467
14840074 17 18260266347736161141
14848178 5 9007049180247150665
15183329 4 15841558448466583579
15188451 53 7853857169925502140
15519825 34 12829779590666331080
15575132 122 18340204081897743437
18222031 100 11024107659765277498
19377110 9 17531247258052232987
19784866 240 10592041362579347051
20526848 3 18334298686517344364
20567600 234 16081095886982860031
21304304 249 8790886276817117624
21307412 95 14045744845651885005
21315764 119 16774085072079057356
21424621 283 18410013247607327888
21458453 9 16154573010852245257
21637258 2 10231758877215938042
21756936 100 18334576884159812010
22061861 79 14692567723556512173
221357 26 15841551868634676450
2215653 11 14692566615718537973
22224240 67 16660645180270369938
23198884 109 16272212994133872307
23559900 14 14189278409267247298
2838139 119 18411409623095759192
3004659 81 15267346228144984742
3009799 131 15770052839990245682
3014063 24 9871754576747400892
312425 54 12829755281024413061
3472631 163 18335423521472472148
3729539 64 14907909232193659021
38570 142 18335427841951426914
392239 28 16443070508320763833
4098825 35 18131355180995775814
4340502 62 16443067179336001267
445580 204 18412546518140101824
46194498 28 16557326349236195192
5104073 3 15647883809140880861
53794403 172 18266740379823251288
5385378 56 17894628128944929002
543368 44 18408320004027253221
5718773 13 8790881869832271593
59682541 35 17095532820488810329
59682541 52 15123510272466418364
59755656 520 18113897178267198346
6438161 24 7853560294045751577
7808743 9 18343013389756169307
7970288 3 11743844677141774380
960060 61 14836119983670592162
9689198 14 18272663328907717665
9980921 177 18261656157464413000

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
19.45
2.14
1.58
2.27
0.43
0.07
15.54
-3.2
-1.19
0.22
0.67
-0.32
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.647

> <PUBCHEM_SHAPE_VOLUME>
262.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$