50904123
  -OEChem-04232415093D

 69 73  0     0  0  0  0  0  0999 V2000
   -2.7742    3.5775    0.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    2.7144    0.6345 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    4.0017    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    4.5092   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.2267   -1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -3.3148   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.0519    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    2.2077    0.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.5078    0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.3800    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.7826   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.1008    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.7327   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    1.0819    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.3962   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    2.8382   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -3.6399   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    2.3296   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    0.4885    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.9784   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.8315   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.8766    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.6024   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -3.4791    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -0.1639   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158    1.7287    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -0.5427    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    1.7892   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    0.3269    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    2.1521   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.6899    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -3.4835   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.3259    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -3.3335   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -3.1835    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -3.1754    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -3.1356   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -0.8869    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    1.3505    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.4225   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -0.7219    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.6149    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.2327   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5795   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.4623    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.5588    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -2.5737    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -3.7724   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -4.5328    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    2.3250   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.3899   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    0.5275   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474   -1.0493   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -0.4761   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    2.2257    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    2.4696    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.4408    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -1.4889    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -0.1506    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205   -0.7775    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    2.2329   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -0.3889    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.8670   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.2392    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -3.5997   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -3.3266    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -3.0573    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -3.9808   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.2134   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 34  1  0  0  0  0
  6 37  1  0  0  0  0
  7 35  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 36  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50904123

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.5
10 0.06
13 0.36
14 0.36
15 0.57
16 -0.02
17 0.44
18 -0.15
19 0.14
2 -0.08
20 -0.01
21 -0.15
22 -0.14
23 0.05
24 -0.14
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 0.08
36 -0.15
37 0.56
4 -0.65
47 0.37
5 -0.57
50 0.15
51 0.15
6 -0.36
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.36
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
4 19 25 26 27 hydrophobe
5 2 16 18 20 21 rings
5 6 7 34 35 37 rings
6 22 23 28 29 30 31 rings
6 24 32 33 34 35 36 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0308BC3B00000001

> <PUBCHEM_MMFF94_ENERGY>
88.8775

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.072

> <PUBCHEM_SHAPE_FINGERPRINT>
10815517 723 18336546109759036932
10864689 126 17617383875077111110
10939801 23 18192430990835648328
11136131 41 18190171305283160346
11513181 2 18129943373495379551
12156800 1 18191616162298164286
12422481 6 18408318887478603074
12522641 33 18118110382983253301
12788726 201 18121511399821884380
13111901 25 18189607256224020426
13122387 1 16319216764234567807
13642711 20 16701722930669163546
14068700 675 17914331540423055575
14279260 333 17749097929533531722
14394314 77 18342461426925671297
14647877 51 18196939876956012614
14725015 67 18049159166701347987
15001296 14 18117274980676226312
15264996 142 17968394402342727346
15297060 5 18201722864327112843
15326923 133 18057331578605418126
15968369 153 18200034074722900278
16112460 7 18127141779381236185
17627616 140 18262232214365511763
19311894 1 18265895954744925843
20721686 56 18408608041862230763
20764821 26 18119526527213311555
21133410 38 18057892347157960321
21133410 90 17416407769282132547
21796203 349 17827960434842154673
238918 7 18272660064537738518
338550 245 18334581243846562078
373842 8 18336541613002748090
4144715 1 18334866047455939906
4403749 210 18336533967971867660
463206 1 18265619965005233809
5085150 59 18411689980874291392

> <PUBCHEM_SHAPE_MULTIPOLES>
729.83
14.23
6.43
1.56
19.03
2.44
-0.03
-4.24
-2.41
-5.27
0.25
0
0.05
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1554.509

> <PUBCHEM_SHAPE_VOLUME>
410.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$