53883969
  -OEChem-04242402413D

 45 47  0     1  0  0  0  0  0999 V2000
    4.1823   -1.7230   -0.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.1796   -1.5905 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.0289    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    2.1873   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    0.7403   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    1.7540    1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -1.8694    0.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.0733   -0.6690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9806    1.5287   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -0.0602    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.8687    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -1.9179   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -2.2388   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -2.0519    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.8490   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    1.7253    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.5423    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    1.6857   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    1.5620    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.4365   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.0636    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.4437    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.2599    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    1.3737    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    0.5156   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -0.1907   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    0.7571   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    2.3513   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    0.6924   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.1219    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -0.0839    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.8908   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.9904   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    1.7370    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.6920   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    1.4473    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -2.5785   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -1.9190    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.5920   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -2.2657    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -0.1051    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    1.4769   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -0.3793   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -1.1451   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    0.4105   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53883969

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.23
11 0.08
12 0.43
13 0.04
14 0.23
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
25 0.28
3 -0.36
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
5 -0.43
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
5 2 7 12 13 14 rings
6 11 15 16 17 18 19 rings
6 13 14 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0336344100000001

> <PUBCHEM_MMFF94_ENERGY>
62.4803

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18194693785227112466
107951 10 17749946777731481659
1100329 8 18337394834025518946
11135609 187 18411694409250213901
11513181 2 17845380937984469215
11578080 2 13046524119347960558
12156800 1 17412424251392096290
12422481 6 18048634591852962307
12596599 1 17484529931799155807
12788726 201 17775294819745255401
13140716 1 18409174290434522250
13583140 156 17167869629532733424
14117953 113 17185588018859284109
14251745 187 18410290358659902016
14787075 74 18342452600060346269
14931854 50 18413668015209406317
15219462 58 15554456179740868614
16752209 62 18194974173862011796
17138139 8 17986371481802259287
17492 54 18261955141946186863
17909252 39 17915445319769152599
20691752 17 18041847190557757493
20905425 154 18196104449628794783
21236236 1 18266186209478607044
21623110 236 18411987940257295897
23227448 37 18334582338652116378
23566358 2 18338245941734995551
27425 322 16443908404558072141
4340502 62 18339376183832805513
484989 97 18335987566511470655
6287921 2 17484531039879931110
6669772 16 17967248693651180370

> <PUBCHEM_SHAPE_MULTIPOLES>
514.31
8.91
3.72
1.61
1.83
0.98
0.08
-2.98
-3.32
-0.89
0.3
1.15
0.3
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.883

> <PUBCHEM_SHAPE_VOLUME>
294.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$