5191182
  -OEChem-04242408053D

 41 42  0     0  0  0  0  0  0999 V2000
    1.1534   -1.4125    0.9751 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    2.3551    2.1101 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    2.3389   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.4188   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    0.7842    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.6584   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    1.2022    0.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    0.4046    0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4969    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.2142   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.1171   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.5608   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.1444    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.1312    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -1.6060    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -3.6182    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    1.3098   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.2346    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    3.5549   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.6033   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.4174   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -1.2743   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.5425   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762    0.7036   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -2.5396   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -0.8590   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -0.6450    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -1.8538   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -2.3651    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -4.0367   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -4.0934    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -3.9077    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.0710    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.2437   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.3824    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    4.2662   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    3.3710   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    3.9769   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -2.2947   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441   -0.8807   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1285    1.5965    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5191182

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.18
11 -0.09
12 0.18
13 -0.14
14 0.1
16 0.18
17 0.81
18 0.5
19 0.28
2 -0.38
20 0.71
21 0.05
22 -0.15
23 -0.15
24 -0.01
3 -0.43
33 0.37
34 0.37
35 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 10 11 13 14 rings
5 5 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14

> <PUBCHEM_CONFORMER_ID>
004F360E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2345

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.296

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18270973328350309558
11135609 127 18338226189091256981
11135609 187 18264494047829591440
12107183 9 17836086676554160601
12236239 1 18343865515504543245
12293681 160 17985560080892231048
12516196 113 17846774109727262755
12730499 353 17895201003797670539
12788726 201 17775577416140576681
14576447 43 18339924801627981682
15183329 4 18339074896661951553
15475509 35 14189309110183720164
15537594 2 18059576949000468119
17844677 252 18335143064382190749
18681886 176 18342170056022193330
19319366 153 18341044215780922406
20028762 73 18271806779438676094
20554085 129 18057317508925923024
20612939 158 18407762547078611793
20645477 70 18408319969219342531
21267235 1 18272374139658404091
21315759 148 17676216784269787435
221357 26 18259982643581454132
22950370 63 18273213093496000675
23522609 53 17986137247736086737
23559900 14 18410568513363168426
23622692 118 18200599094734448552
239999 70 18411420605179649934
25147074 1 18201171957040100137
266924 1 18271820002920060208
3004659 81 18411978044373265899
351380 3 17846774105511643991
4073 2 18113622322162002243
4098825 35 18187642453928614709
46194498 28 18113053839704823188
465052 167 17703790340607114143
6327066 14 17826803839321220044
7164475 11 18268993094116245848
960060 61 18413105087184325941

> <PUBCHEM_SHAPE_MULTIPOLES>
463.19
15.48
3.31
1.19
22.75
0.69
-0.39
-3.91
5.15
-4.87
0.16
-0.14
0.8
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.101

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$