161355
  -OEChem-05032417503D

 39 40  0     1  0  0  0  0  0999 V2000
    1.1065   -0.5620   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    1.4280    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.6426    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.5471   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.6273    0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.8034   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -1.8828    1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    3.3509   -1.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687    0.5113    0.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3766   -0.9799    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.2138    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3343   -1.1980   -0.6925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.8533   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0397   -2.6795   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.1300   -0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1156    0.3237   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.9736   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.8970    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    2.3709   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.7187   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    0.1520    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -1.1558    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.9910   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -1.4862    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.9649    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -0.7794   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.2793   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -3.1419    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -3.2301   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.1752    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -1.1090   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.8687    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    0.5490   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -2.3000   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.4212   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.9118    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.7358   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.5954    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -2.7636    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161355

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.62
16 -0.14
17 -0.15
18 -0.15
19 0.36
2 -0.56
20 -0.15
21 -0.15
22 0.08
3 -0.68
30 0.4
31 0.4
32 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.68
5 -0.68
6 -0.68
7 -0.53
8 -0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 1 9 10 11 12 13 rings
6 16 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0002764B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.3816

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17845373426170927154
11796584 16 17609206863242117738
12363563 72 17676492791167651929
12553582 1 18262808483296977911
12596602 18 16415203420527722299
12633257 1 18201163169721336187
12714826 92 18189907408884177789
12892183 10 17988656189813608835
13583140 156 17534304974272267960
14223421 5 18340769243289161143
14341114 328 16916795127460598819
14957384 54 14476954545637829651
15885798 251 18113624508273591977
1813 80 17895483621657505813
19049666 15 18051126995333628972
20600515 1 17095800048584564341
20739085 24 18264218074204489461
21065199 12 18202008707206039187
21756936 100 16414061092639848512
22182313 1 18271514300749562324
23557571 272 18188208680678267549
2748010 2 18198051487537731980
2838139 119 14115518853788313874
3187 122 18113896044374226805
5104073 3 18341889654549573194
6049 1 18267870484306897628
6287921 2 18272099343371416470
6438718 38 13409016403639343062
7097593 13 17988094309059273713
81228 2 17968375646332023013
9709674 26 18266165137392801885

> <PUBCHEM_SHAPE_MULTIPOLES>
406.68
8.77
3.13
1.58
0.91
0.57
0.18
-3.8
-4.68
0.15
1.62
0.31
0.31
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.507

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$