146149762
  -OEChem-06142410133D

 42 43  0     0  0  0  0  0  0999 V2000
    3.1357    0.1942    2.0709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    3.3416    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -2.5591   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.9911   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.0049    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    2.6199   -1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.6504   -0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.6442    0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    0.0755   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.9605   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.1314    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    2.4455   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -1.1725   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    2.8659   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.9047   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -1.3930    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    1.7550    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.2357    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.6921    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -1.5514    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -1.5754    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -3.0526   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -4.1940   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.7589   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.7122   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    0.8189    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -0.4517    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    3.0449   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    2.7133   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -2.1216   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -0.8520   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    2.2402   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    3.1100   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    3.8099    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    2.4277    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -1.5549   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -1.7581    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469   -1.7370    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -3.1117    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -3.8495    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -4.5642   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -5.0108    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149762

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.48
16 -0.2
17 0.05
18 0.2
19 -0.11
2 -0.57
20 0.48
21 -0.18
22 0.57
23 0.06
3 -0.57
32 0.37
35 0.15
38 0.18
39 0.37
4 -0.21
5 -0.21
6 -0.73
7 -0.57
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 1 7 17 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>
08B6118200000001

> <PUBCHEM_MMFF94_ENERGY>
18.78

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18338227271147819004
12661589 4 15143519374975942507
13140716 1 18268985569644552074
13402501 40 18408605859475440970
1361 2 18194118740730824859
14178342 30 18268419140973434072
14863182 85 18264492952253819292
15420108 30 17401759121657595296
15422964 175 18410009914390965773
15664445 248 17314244434421730373
15848702 151 18408605885835529833
1979834 28 18340767151824860571
19930381 70 18409448072607925291
20775530 9 18339637832844689367
20905425 154 18196650696923712158
21285901 2 17749666402535359157
23466295 7 17405724575126140974
23559900 14 18263356997543388525
2818148 4 18052281517002713196
465052 167 17896038909357466971
5283268 108 18408606954723262825
5309563 4 18411136918210190839
5326457 24 18129085905524802215
6443956 14 18410016558916395245
7399639 24 18340189856622622240
9709674 26 17837199382184170222

> <PUBCHEM_SHAPE_MULTIPOLES>
440.54
9.02
4.75
1.43
14.62
1.37
0.28
5.79
3.91
-2.61
-1.28
-0.45
-0.17
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.115

> <PUBCHEM_SHAPE_VOLUME>
261

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
