55652
  -OEChem-04232409413D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.2197    2.2092   -0.0761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475   -0.3398    1.2066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -0.6525    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.4267    0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.6627   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.9081   -0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -0.8416    0.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2303    0.3850   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5306    0.4944    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.7407    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3595   -1.9271    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -2.0693    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -1.2530   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.5783   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    2.0786    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    2.7541   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.7029    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    3.5521    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.9952   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.2715   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -0.7330   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.9459   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -0.7773   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    0.4744   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.8775   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.6299   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -1.7220    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743   -0.4684    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.1918   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    1.2223   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    0.7962    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.5082    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   -2.8898    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.6901    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.8258    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.4698   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -2.3392   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.9739   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.4769   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.0384   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    1.5514    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    2.0382    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    2.8305   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.7207   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.0951    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -1.6669    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    3.6899    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    4.1388    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    4.8185   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    4.3428   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.4932   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -2.2170   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.3909   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.2380   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.9540   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    1.3260   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -2.8572   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -2.5885    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  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
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55652

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
42
103
78
83
65
145
39
91
37
10
90
104
129
123
60
113
66
102
21
154
159
38
108
95
26
31
155
136
79
5
158
85
151
124
46
94
11
107
111
101
9
110
142
58
59
36
15
43
56
89
86
131
75
32
143
99
80
45
81
133
64
127
29
70
130
132
106
100
119
116
135
28
55
146
24
74
25
68
152
14
1
121
128
6
30
12
61
156
157
54
150
122
147
140
18
77
139
23
134
138
13
20
71
50
109
82
141
47
97
44
125
148
33
149
4
137
8
69
7
114
49
67
112
117
92
19
27
40
120
73
144
72
52
118
62
87
105
17
160
34
3
96
84
41
22
51
153
63
88
48
53
93
115
98
57
126
76
16
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.3
15 0.27
16 0.27
17 0.28
2 -0.18
20 0.3
21 0.57
22 0.2
23 -0.14
24 -0.15
25 -0.15
26 0.18
27 -0.15
28 0.18
3 -0.56
4 -0.57
5 -0.81
56 0.15
57 0.15
58 0.15
6 -0.66
7 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
5 3 7 13 14 17 rings
5 5 15 16 18 19 rings
6 23 24 25 26 27 28 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000D96400000002

> <PUBCHEM_MMFF94_ENERGY>
79.033

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18272925047673345919
10319926 262 18336541703270557123
10673678 19 17459771374616737678
11045977 3 18186802521856053531
11331351 85 17775005657109276688
11405975 8 18336826489698707699
11421498 54 17677041331532207992
11545043 162 17385713695771041861
11578080 2 15575867052137462676
11646440 116 18343866606257431840
12107698 1 18409729573855372481
12166972 35 18202283627867685249
12236239 1 18060414742200596398
12403259 118 18272646879367635911
12507557 5 18342454842344511099
12516196 113 18409165498351676066
12616971 3 18201439237824766671
12741549 16 17530953679852726388
12788726 201 18190451672067767256
13560911 23 18409445887223569617
13583140 156 18261377946029662191
13590594 115 18410009918533712241
13782708 43 17313098657305845683
13899415 154 18408326588375596142
14028597 1 17677882453811961488
14170010 4 18410008870787947792
14251764 18 17894351081388488015
14341114 176 18409731776872817359
14466204 15 18338231566442123475
14849402 71 18189339133324719028
14918310 93 17202215014901331014
14955137 171 18272090513330118934
15021287 119 18342449383367335847
15183329 4 18334009480456783619
15238133 3 18408327670137675404
15348495 7 18187653565562943163
15537594 2 12035449454594804641
15840311 113 17703787054598358776
15849732 13 17988924479114276054
15927050 60 17834677472135741340
1601671 61 18271801303022330150
16087824 20 18195244421721397021
17844677 252 18409172142940168675
17868525 174 18336537236277884529
1813 80 18341899584957027182
18681886 176 18200869668694090082
18785283 64 18116146856271769028
21033648 29 17488724753591181026
21049683 271 18041285451927954828
21054139 6 8502365633520939697
21267235 1 18410014308717723782
21315763 129 18412263961184605855
21521721 280 16877950451461762130
21641784 216 17968670302784638988
21709351 56 18342167895621878263
21792961 116 18042955498679820446
23522609 53 17532114737739186557
23559900 14 17677052485456884255
24771293 8 18128238173443244216
249057 3 18412825802831119703
3178227 256 18334583459649234379
3411729 13 18192428791664868556
350125 39 18407759231369387701
4073 2 17822299036553977563
4144715 1 18409739465070343547
5104073 3 18266745860654363979
58260988 587 16806743961017985116
7495541 125 18186521037640496855

> <PUBCHEM_SHAPE_MULTIPOLES>
558.27
17.53
3.27
1.26
16.45
4.29
0.19
-4.9
-4.32
-1.3
-0.01
-0.36
-0.22
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1165.081

> <PUBCHEM_SHAPE_VOLUME>
320.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$