4944
  -OEChem-05082416323D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.9857    1.1037   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.1048    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.4838   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.7877    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.8602    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -0.2389   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    2.8808    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    2.5228   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.8453    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.0080   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -2.2209    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.3835   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.9901    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    0.0243   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.0958   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.2173    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    3.4841    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.3782    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    3.5500    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    3.1170   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.7753   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    3.1778   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.5561   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -2.7000    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.9829   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -4.0613    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.1542    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    0.7213    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    2.1820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.6401   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4944

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.78
15 0.3
2 -0.23
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
3 -0.57
4 -0.73
5 0.28
6 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000135000000001

> <PUBCHEM_MMFF94_ENERGY>
43.2121

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904203624569489023
12532896 13 18337959986769512271
13380536 305 17763183536135490295
14123255 52 18263360283156972724
14142880 1 17967525792009022757
14614273 12 18187353307960673111
15490181 7 18266469697913913979
16945 1 18336823207668544683
17134986 127 18119808002052885500
1741750 31 18412261697230614144
19837323 101 18409738339145255715
20510252 161 18410856598331477187
20645477 56 18411428314825034240
20671657 1 17905608800356005078
20711985 344 18339072808432587898
21029758 11 17978783842190466919
21041028 32 17904498642132251539
21061003 4 17834122217957119099
21524375 3 18117562825141918064
21639500 275 17615114491577651589
2255824 54 17547850755341082877
23402539 116 18267575991316214614
23419403 2 17201061837276934305
23557571 272 18270972357265174284
23559900 14 18266451191659244040
2748010 2 18192442874297733535
305870 269 18189333459772543426
353137 74 18335131016502975143
430814 3 18192711142128579193
53812653 8 18335412470115638603
68521 5 18265050413196662847
7364860 26 17617938028567861263
81228 2 18265629829801418059

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.07
3.63
0.98
6.77
0.1
-0.02
-3.23
1.24
-3.52
-0.56
-0.07
-0.27
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.864

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$