146152929
  -OEChem-06142410163D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.5984    3.1459   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -2.9925   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -0.2889    0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.9458   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.1167   -1.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.3150    1.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -0.5330    1.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.7456   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3868    2.2345    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    2.7683   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    0.8141    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.6919    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    1.5403   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -0.3412    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    0.4322   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.2028   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.3829    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.0112   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    2.2186   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -1.4205    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -2.6825   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.8415   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -2.5066    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -3.6854   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -4.5079   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    3.7724    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    2.2474    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    2.9322    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6306   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.8823   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    0.0766    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.6324    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    1.1398   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.2497   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.1174   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.5162   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.7701   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.6050    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -1.0224   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -1.0531    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.8257    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -3.0850    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -2.4857   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788   -0.8405   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -0.4642   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.8719   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.1330    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -3.3418    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -3.6975   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -5.2364   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  2 49  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152929

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.18
11 0.18
12 -0.33
13 0.05
14 0.23
15 0.09
16 0.06
17 0.09
18 0.01
19 0.57
2 -0.68
20 0.26
21 0.2
22 0.18
23 0.28
24 -0.2
25 -0.18
3 0.05
35 0.37
4 -0.73
49 0.4
5 -0.57
50 0.18
6 -0.21
7 -0.21
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 4 donor
3 3 5 18 cation
5 3 5 12 13 18 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61DE100000005

> <PUBCHEM_MMFF94_ENERGY>
26.8532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18334860454885189292
10759866 29 18041564624875767854
107951 10 17386849405462504369
11014199 57 17979355587962902598
11513181 2 18055909888131858390
11552529 35 17699858620069849007
12038231 1 15889397847125139167
12506688 2 18411698772888981408
12539773 59 17703495654422063183
12553582 1 18408600391939336051
12596599 1 18200319964408818339
12633257 1 18130801078685227977
12670546 177 17240771644565074068
12788726 201 17769092350188953872
13122387 1 18339075978266431015
14114207 22 13924382595014215731
14279260 333 17822857451781992426
14765038 42 18198365002891732808
14930077 153 17973474219605043462
15537594 2 18262253225244744481
19930381 70 18122895431400201119
20764821 26 18264753497659841463
20775530 9 17981601886113151951
21634736 98 18114183064064480556
23379529 103 18342188786337466390
23559900 14 18265882572265154840
238918 7 16827522166065658706
3027735 51 18198892635866921885
463206 1 18336832012330246755
5283178 26 18131078138235215271

> <PUBCHEM_SHAPE_MULTIPOLES>
477.84
8
4.89
1.51
1.73
3.82
-0.39
2.08
0.77
-2.03
1.37
-0.17
-0.06
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.99

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
