154884281
  -OEChem-06142410183D

 45 46  0     0  0  0  0  0  0999 V2000
    2.8178   -0.6844    1.0426 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.1148   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.6112    1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.0496    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -1.8365   -1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.5260    0.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.1765   -0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -1.6066    0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.2286    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -0.5754    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -0.9970   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.8030    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.0452    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    1.4695   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.4232    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.4959   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.6556   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    1.2519   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.6162   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.8564   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.8514   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    3.2034    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    4.3058    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.1825   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.8296   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.0362    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    0.8606    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.5260   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.5875    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.8657   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.9581   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.5992    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -2.2608    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -1.8717   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.7720   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.8164    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    0.9259   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    3.2918   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    3.2021    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -3.3894    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -3.1602   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    1.6228   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    1.8392   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.1976    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    5.2837    1.0237 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  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884281

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.33
10 0.23
11 0.09
12 0.09
13 0.36
14 0.36
15 0.06
16 0.11
17 0.3
18 0.28
19 0.28
2 -0.56
20 0.2
21 0.57
22 -0.2
23 -0.18
3 -0.65
4 -0.65
44 0.37
45 0.18
5 -0.57
6 -0.85
7 -0.21
8 -0.21
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 donor
6 2 6 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
093B58B900000002

> <PUBCHEM_MMFF94_ENERGY>
23.3098

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18339094699939749185
10670039 82 18272089417707399733
10763959 59 18198627635820567974
10928967 22 8357099317407162377
11101153 10 18409729608278434005
11273773 38 18339643309255689257
11315621 246 17273686758146420447
12107183 9 17974559209120638323
12403259 118 18339629050042816163
12596602 18 17749383797929560555
13167372 99 18408321086501436424
13177829 73 18339077202922421300
13726171 33 18342185448789844113
13785724 45 17832135036102079930
14251764 38 18338796702824237005
14341114 328 17895185653700540458
14347329 18 18343016662320860809
14429114 114 18340203102086271065
14790565 3 18410576218866968892
14848178 5 8502382121926613414
14910302 57 10591755438486295723
15183329 4 15984836951354813302
15575132 122 18341896307607167373
15961568 22 18408888451591847013
17844677 252 18409735028105629331
21302155 148 18411703158198413541
21458453 9 13985234400465604652
22122407 14 18260553346024931736
23559900 14 18052823538003300135
2838139 119 18272085037172742702
392239 28 16153705461712085772
4058900 60 18333734593749525954
4144715 1 18334586715308570571
5104073 3 18040719113250442675
54446538 1 18336262431010409394
57724786 102 18265329517093060719
633830 44 18337386041964168111
6608658 132 18271796991101791469
7808743 9 18340486776112234215
7970288 3 9295027747025379732

> <PUBCHEM_SHAPE_MULTIPOLES>
433.78
16.11
4.11
1.19
1.15
3.63
-0.12
12.26
-0.3
3.96
0.28
-0.7
-0.34
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.397

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
