146153065
  -OEChem-06142410183D

 49 51  0     1  0  0  0  0  0999 V2000
    3.5488   -0.2004    1.4406 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.2463    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.0114    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -3.5889   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    3.9747   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -0.0419   -2.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.1554   -1.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.5867    0.5176 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3184    1.8789    0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -3.6565   -1.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.2948   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    1.7449   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.6861    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    2.1168    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.7693   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208   -0.7514   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -1.8233    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -3.2201   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    1.0571    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -3.1052   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    2.4347   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    1.4412    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.8354    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.6667   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0442   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -1.7472    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.6602   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865   -2.5597    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.3668   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.9986   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.4337    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -1.6858    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    1.5321    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    3.1754    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.5408   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -1.1163   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    0.2299    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -1.0028   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.0321   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -1.8724    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -3.3896   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -3.8723   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.9380    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -4.5064   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.9771    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.3806   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.8169   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.1333   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929   -3.2805    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 26  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  3  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153065

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
25
79
98
64
43
69
59
91
90
48
77
61
88
19
29
47
94
36
2
83
52
51
74
72
96
17
68
76
49
62
45
9
92
70
82
41
65
81
85
86
78
71
3
75
33
34
30
44
80
14
73
10
89
63
24
84
57
87
42
21
8
6
20
97
7
50
53
18
38
56
16
46
58
11
27
37
22
15
23
55
93
66
5
13
95
4
12
67
31
32
28
39
35
26
40
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.73
11 0.23
12 0.09
13 0.09
14 0.3
15 0.36
16 0.2
17 0.42
18 0.3
19 -0.01
2 -0.65
20 0.57
21 0.09
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 -0.2
27 -0.15
28 -0.18
3 -0.65
4 -0.57
43 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.18
5 -0.57
6 -0.21
7 -0.21
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 donor
6 19 21 22 24 25 27 rings
6 8 10 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E6900000001

> <PUBCHEM_MMFF94_ENERGY>
44.8747

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18266763410064510318
11014199 57 18267596705737371311
11135609 12 18410855417236608889
11315621 136 18336273379140691860
117089 54 18339657650267411463
12422481 6 18058743386259003305
12553582 1 18341883138836810277
13150687 139 17973462163553631484
13383661 66 17415026581147213374
13402501 40 18261674869771686211
13583140 156 17201045151461598504
1361 2 18266744760974236195
13989917 61 18267591389481605803
14863182 85 18340764931585347844
15297060 5 17986949855257553528
15537594 2 17989204888896860333
15721738 202 18410020952741798931
15927050 60 17403460066351116101
161222 619 18265911318286399763
17093844 170 18268136583717445626
17492 89 18410577245279626677
17909252 39 18200039434662886594
19301679 30 18338248132922242777
1979834 28 18343298210338428099
20764821 26 18338248161842951015
20775530 9 18129092321208695190
21197605 99 18046913950735034635
21304303 282 16237331267174848180
21315759 227 18260537892990770807
21344244 181 18127152955250326004
338550 245 18412824672584463684
3737641 26 18058729092106577822
4435113 14 17824558589427373123
46194498 28 17749386031107014917
463206 1 18198893889575424471
5309563 4 18410858737731826419
613672 6 18266156393145562869
6287921 2 18272363131899733462

> <PUBCHEM_SHAPE_MULTIPOLES>
531.69
12.51
5.09
1.57
22.7
1.03
0.37
8.91
2.95
-2.61
-1.46
-0.79
0.24
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.408

> <PUBCHEM_SHAPE_VOLUME>
304.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
