55320481
  -OEChem-04202401573D

 52 54  0     0  0  0  0  0  0999 V2000
   -1.7599   -0.5202    1.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    2.3597   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.3680   -1.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    4.3505    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    1.1482   -0.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -0.0426    0.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    2.9765    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.7889    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.0099   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    3.1746   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    2.1441   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.4493    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -1.1370   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    1.2211   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    2.4277   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    3.3951   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -1.7239    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -1.2889   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    3.2032   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -1.2316    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.1078   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -2.9639   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.1265   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -2.2973    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -3.1733    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -3.2682    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -3.7736   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -3.3622   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    3.8858    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    2.8460    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.9764    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.7435    2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.3204   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    0.3210   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    4.0508   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    2.3210   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    2.6263    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6553    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    2.4203    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    3.3399   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    2.7646   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    3.7170   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    3.9527   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -0.4894    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.0552   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -3.2911   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -1.8150   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -2.3724    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -3.9300    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -4.0983    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -4.7372   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -4.0052   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55320481

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.06
11 0.3
12 0.2
13 -0.14
14 0.57
15 0.34
16 0.66
17 0.04
18 0.23
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 -0.57
8 0.18
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 1 6 12 17 18 rings
6 13 20 21 24 25 26 rings
6 17 18 22 23 27 28 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>
2

> <PUBCHEM_CONFORMER_ID>
034C1FA100000002

> <PUBCHEM_MMFF94_ENERGY>
49.3161

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18272943725405162097
12107183 9 18194122910800561018
12422481 6 17615159610235723809
12633257 1 18127425461602371824
12978246 48 18193564367330636970
13004483 165 18411136939864147861
13692114 37 18050835625528397141
13911987 19 17610352910360485228
14100547 121 18268149747438656609
15001296 14 18409169930388822787
15250474 111 18409450267446898964
15968369 26 17114907529383211739
16728300 4 17680431040102615107
17818456 19 18266744588504994423
20621476 51 18411413982007419187
20775530 9 17913775187438953327
21133410 171 17834910413149531750
21703447 108 18057033834060351529
229767 44 17978228262126372459
23559900 14 17839177764485390793
3246872 21 18124312971843602942
463206 1 18263928915510511995
5085150 59 17831284009495437849
6438754 60 18196648725781844231
653340 110 18340757157662854890

> <PUBCHEM_SHAPE_MULTIPOLES>
552.51
11.53
6.25
1.37
4.29
1.62
0.23
-6.7
0.61
-1.74
-0.16
0.17
-0.31
-4.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.179

> <PUBCHEM_SHAPE_VOLUME>
314.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$