56284120
  -OEChem-05042416413D

 63 64  0     1  0  0  0  0  0999 V2000
   -7.4682   -2.5908   -1.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.6772    0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.4366    0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.3269    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.8587    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487    0.1973    0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.8708   -1.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.4715   -0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.2985   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.0639    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -0.6047   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.7918    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.1798   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -0.5166    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    1.5604   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.3546    0.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5622   -1.0858   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    0.5677   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418    0.7333    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.1651   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   -1.8328    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.0269   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.0441   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    0.3773   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099   -0.4259    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -1.3452   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    0.5681    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8198   -1.2709    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652    0.6427    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9868   -0.2769    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.0159   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    1.7912    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.3754    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.4272   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -1.0700   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.2668    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.5925   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    0.9011   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.5278   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    2.1044   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.2881    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.0981    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.1409    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -1.8383   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993    1.5377    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    1.1946    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    0.3360    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.3740   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.7506   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    0.5695   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130   -2.4757   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   -2.4741    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   -1.1492    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -0.0130   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.0502   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.8163   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    2.9121   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    2.2919   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -1.2180   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    1.3189    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6259   -1.9794    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967    1.4162    2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9121   -0.2187    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56284120

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
77
111
44
126
144
26
24
61
72
74
21
89
6
99
97
78
10
136
123
81
119
35
49
38
137
118
46
134
56
45
3
76
64
31
92
16
68
23
112
135
22
133
132
33
84
87
114
12
65
40
9
85
103
143
51
115
30
75
66
141
37
125
104
57
116
18
62
39
59
27
73
131
98
96
25
107
94
58
2
42
140
34
88
127
117
105
102
50
28
121
93
100
124
79
7
14
108
4
138
47
82
13
139
54
63
80
101
69
71
29
67
32
70
95
129
122
83
53
52
48
41
110
43
17
130
55
19
11
5
106
86
90
128
20
91
113
120
109
15
8
36
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
12 0.27
13 0.27
14 0.57
15 0.33
16 0.3
18 0.57
2 -0.57
22 0.36
23 0.3
24 0.57
25 0.12
26 0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.57
43 0.37
5 -0.81
59 0.37
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.55
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 8 donor
3 17 20 21 hydrophobe
6 25 26 27 28 29 30 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_CONFORMER_ID>
035AD3D800000001

> <PUBCHEM_MMFF94_ENERGY>
69.0388

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15985107401598296335
10076449 9 17894632556222715345
10162869 55 15213021549487678558
10299344 5 18411139151308081820
10533779 47 16128670638837090758
10625338 86 13614526233814444891
11061554 47 9151175329560405822
11135609 127 11602837809007515486
11135926 11 17346308272282803228
11315181 36 14201398270822721485
11456790 92 16702299066382855322
12082328 90 15574986256843948047
12089408 11 16200144413648819836
12539745 222 18409731725740301289
12838862 33 12319734735211521418
13553643 46 13398628347088668186
13673619 4 18186517713536770301
14150023 24 13973967588392939444
14251764 18 18411138047501408621
14444916 359 18412825780929457326
150020 25 14562536201559271068
15152005 1 15433449592019901251
15247644 1 18040436598829012419
15419008 145 17489311850056482297
15461852 350 13623529052059923535
155225 1 12247685963907059227
15979999 66 13767926831683156102
1754911 235 11746934291355591387
1818759 1 18040719164415458058
18335252 114 8862937287002249586
18335252 98 17894632526764488938
19315958 150 14908186348185012292
20105231 36 18201721735336295790
2026 5 17387120993235187770
21150785 3 14490191609195350220
21267235 1 18113336409924749548
21927370 108 18335704918481330149
22149856 69 17203607095722313850
232437 2 18408887322289721850
23389318 12 16008754606740442382
23576562 1 11026384752351335594
246663 6 17967534575448913393
249057 3 15140969477844061986
3178227 256 17846776317741294764
3711267 37 13470690381726933258
395649 100 8214133046062905761
4093350 32 15195290798649346582
54039377 194 17821731628165481326
5470011 282 15574712495892160290
57303763 39 18129381678009738982
636775 8 15357987776585079585
67123 10 15140963963433081958
9953998 17 17918275364325645887
9962374 69 17822290244602499703
9995097 26 17095528400260333600

> <PUBCHEM_SHAPE_MULTIPOLES>
581.72
36.7
1.8
1.57
14.54
0.5
0.31
17.04
-13.6
-1.06
0.26
-1.14
-0.41
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.08

> <PUBCHEM_SHAPE_VOLUME>
339.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$