56593112
  -OEChem-04262403403D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.3296   -2.4546   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.0531   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.6655    0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.3491   -1.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.5598   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -2.1393   -2.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.8160    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7287    1.4349    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    0.9167    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.6082    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -1.2031    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.3696   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.5279   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.8210   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.1155   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.8121   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    1.4058   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.8158    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.7687   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.7998    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -0.3712    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.3584   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.8805    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    3.1464    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -0.9913    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    3.7049   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -2.5006    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    4.0990    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -2.0560    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.1068   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    2.5283    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.1868    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2800    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    1.3095    3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.9681    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.9533    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -2.2933    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -0.9979    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.1483    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    2.4624   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.9147   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.3812   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2256   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.2138   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.9515   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.0892    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.4559   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    2.0724   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.2541    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    3.4525    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -0.6452    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    4.4464   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -3.3287    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    5.1471    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -2.5387    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 45  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593112

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
7
162
30
70
102
132
116
104
156
18
40
136
37
39
69
101
129
98
115
22
154
118
61
160
140
143
163
134
94
137
56
144
57
16
138
15
126
42
164
85
151
58
19
165
50
119
12
88
148
73
41
95
33
79
139
8
149
121
66
108
120
155
46
4
28
153
103
93
78
13
75
5
124
29
106
114
105
60
74
82
142
11
150
27
67
38
72
128
48
92
2
96
141
91
9
86
122
127
25
63
23
159
81
158
80
125
147
45
109
71
68
161
6
157
14
59
17
51
47
113
26
87
20
83
21
107
44
131
145
43
133
53
32
54
135
117
49
90
24
64
36
65
77
100
55
123
52
34
62
99
3
35
111
84
130
110
89
31
112
97
146
152
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
11 0.3
13 0.64
15 0.75
16 0.11
17 -0.14
18 -0.14
19 0.14
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.66
4 0.83
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.71
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.71
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor
5 4 5 6 16 19 rings
6 17 20 22 24 26 28 rings
6 18 21 23 25 27 29 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035F8AD800000001

> <PUBCHEM_MMFF94_ENERGY>
90.9584

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
11387372 6 16385059957355621626
11456790 92 17897169027402898505
12156800 1 16244047556395149675
12166972 35 18199729458367121741
12403259 327 17970660474259098315
12553582 1 18198643054594956677
12633257 1 18265638553344272299
12788726 201 17610597749265582642
13134695 92 18334852784237447412
13533116 47 17749397009449605091
13583140 156 18187651331694398803
13965767 371 17699576839876400890
14114207 22 14608046237821162793
14466204 15 18266164063698463455
14713325 29 16170354537796256260
14790565 3 17973439099489736476
14950920 106 18191047757657233899
14955137 171 18198647521808902278
15238133 3 17970072136516691189
1601671 61 18202295697242667132
17349148 13 17917418827039041751
17974551 9 17749394728489167341
17980427 23 17917418818138188909
19078846 21 18410573989889575990
192875 21 18059283297654329637
20587220 46 15583514146127102545
20600515 1 17846786174401316264
20715895 44 18272360933509630093
21033648 29 16845570885916739522
21304303 282 11740408591751661134
2132832 1 17841962728142753327
21864079 5 17630631074604684057
22749437 52 17918278662280377877
23559900 14 17022907891119313919
238918 7 17623000192860813629
345986 75 17535442865337404970
35225 105 16309642860887437784
4409770 3 17757810265902796596
484985 159 16304002946411336778
513202 73 17833270818622843946
550186 83 16891513850107605560
5895379 119 17417829364881659568
6009941 240 17168701904211575880
6086070 43 18337941368281450727
7097593 13 18409167705553747298
8509985 295 18262798462921933317

> <PUBCHEM_SHAPE_MULTIPOLES>
565.14
9.16
3.9
2.59
2.47
3.86
-0.44
-3.6
-4.34
-2.74
-0.02
1.56
-0.83
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1216.955

> <PUBCHEM_SHAPE_VOLUME>
308.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$