54711857
  -OEChem-04192404493D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.5193   -1.5611   -1.3445 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.0925   -1.4311    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    2.5196   -0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    2.2711    1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -2.3196    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -2.1901   -1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    0.7781   -0.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.4829    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -3.4294   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.5394   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.2512    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.6061    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.6333    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.3853   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.5143   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -1.1432   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -2.5495    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.2246    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -2.4301    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -3.1338    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    0.7740    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    1.9979   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -0.0622   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.9271    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    0.2546   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    2.2440    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    1.4077    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    3.2864   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    2.3591   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.8820   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.6615   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -3.1509    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -2.8822   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -4.1380    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.3628   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    1.2806    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.7856    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.6288    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -0.3735   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    3.1416    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291    1.6548    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    3.5758    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    4.0707   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -3.1909    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -4.1901    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 28  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711857

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 0.49
10 0.12
11 0.03
12 0.03
13 0.05
14 0.62
15 0.44
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.53
20 -0.15
21 0.12
22 -0.29
23 0.06
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.3
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.45
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.36
45 0.36
5 0.05
6 -0.5
7 -0.48
8 -0.55
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
6 10 11 16 17 19 20 rings
6 21 23 24 25 26 27 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342D63100000001

> <PUBCHEM_MMFF94_ENERGY>
88.7814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15394805231882882457
10411042 1 17757271484279209738
10595046 47 18412825815251798013
10622 236 18198883921120497847
11135926 11 18335977653604859660
11796584 16 17917434193999464838
12107183 9 17979641130479241345
12236239 1 18341334375265693745
12616971 3 18336828585041134049
12788726 201 17846227604987730137
13140716 1 18187655713088431842
13167823 11 18411420570687587797
13533116 47 18337398141171708528
13631057 29 18125158492211668647
13726171 33 17703243917282049337
14117953 113 17834672695388439871
14790565 3 18267873783169296201
15001296 14 18408321064383327011
15250474 111 18342166778571996831
15484559 13 15948186646698361597
15537594 2 18342746255896669603
18681886 176 18269271271285852682
20511986 3 18341321232444332236
20554085 129 18200867496553936416
20612939 158 18260270707133084869
21033648 144 18186516618182446775
21033648 29 16370721505104694935
21054139 6 18267862972704587036
21703447 108 17556561460377169537
21781055 127 16916240845241642041
22393880 68 18341624745420023764
23559900 14 18201148863528093298
24771293 8 18410566281209334624
3004659 81 18340205180992210902
338550 245 18197216953807051815
3633792 109 18262501629933411533
4073 2 18336270162067957128
4409770 3 16678378395956473152
463206 1 18335424560274341122
469060 322 14852172905277059843
5104073 3 18260274044180146065
67856867 119 18411415099347827736

> <PUBCHEM_SHAPE_MULTIPOLES>
535.79
13.19
3.95
1.2
5.47
0.94
-0.15
-2.46
-2.35
-3.03
0.02
0.46
0.22
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.103

> <PUBCHEM_SHAPE_VOLUME>
297.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$