445395
  -OEChem-06042102423D

 54 56  0     1  0  0  0  0  0999 V2000
    5.6699   -0.0182    1.6183 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    1.9920    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.5670   -2.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    2.3414   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.0853    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    0.7641    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    4.4392   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.2263    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601   -0.6019    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504    0.4881    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.1664   -0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308   -0.9134    0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    2.3686   -0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    2.6153    0.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.0053   -0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3817    0.6611   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    1.5384   -1.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4619   -1.2469   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    0.9986   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    1.8809   -0.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778   -1.7830    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    0.4353    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.1428   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.6771   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -3.1564    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -3.5119   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -4.0176    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.2640    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    3.2257    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -4.4186   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -5.4767    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1040   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.5703   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.0148   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.4405   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    2.7037   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.2797    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -1.8031   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484    0.2859    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -0.1157   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -3.5431    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.7840   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.5577    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.9340   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.5396   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    3.2136    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -3.8704   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -4.9241   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -5.1660   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -5.7064    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -6.0574   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -5.8148    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -2.0006    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.2373    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 42  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  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 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445395

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.51
10 -0.7
11 -0.57
12 -0.6
13 -0.54
14 -0.49
15 0.28
16 0.37
17 0.28
18 0.1
19 0.21
2 -0.68
20 0.28
21 0.1
22 0.11
23 -0.15
24 0.28
25 -0.15
26 -0.14
27 -0.14
28 0.62
29 0.69
3 -0.68
30 0.14
31 0.14
37 0.4
38 0.15
4 -0.68
41 0.15
42 0.37
43 0.4
44 0.4
45 0.4
46 0.37
5 -0.55
53 0.5
54 0.5
6 -0.57
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 cation
1 12 cation
1 12 donor
1 13 donor
1 14 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 11 12 18 19 21 22 rings
6 13 14 19 22 28 29 rings
6 18 21 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0006CBD300000001

> <PUBCHEM_MMFF94_ENERGY>
62.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18340484594685326227
10305334 12 17458623363854304033
10319926 262 18271531974603405820
10928967 22 17531790395643615970
11049842 53 18047499766993639372
11582403 64 17560228129190894909
12422481 6 18115869599047518136
12633257 1 18341898527789053732
12788726 201 17832439952497828926
12925494 130 17834406622666248865
13004483 165 17836930366755052543
13140716 1 17764043749676560975
13726171 33 17840054023587397360
138480 1 17471594126539214047
15064986 96 18120931698863084179
15230672 131 18192174650129010846
15250474 111 18189332545340083238
15320294 125 18187920656282430168
15475509 8 10953735634675444667
15537594 2 17676760990912264090
15842332 3 17824836765293836484
16110190 28 18262228929585896850
16728300 4 17822286847610436185
16994733 274 15841280251277817091
17818456 19 18335985350096615396
19246450 95 18120074097448418416
19319366 153 16599871028202317063
20554085 129 18131068195786968937
21033648 29 18271250413132010024
212916 134 18273502264373870477
229767 44 18336541629986821248
23559900 14 17759258292962717789
255183 451 8068580796358319929
3117164 225 18410007724485373256
3886686 26 18338519638547623450
5171179 24 16968002343109280677
6371380 46 18126285243107650502
6679774 75 17897186661789802258
7064713 232 18412822508475081130
79837 15 18411145735867772219
9981440 41 18337397024648952065

> <PUBCHEM_SHAPE_MULTIPOLES>
569.07
11.61
6.06
1.93
19.07
6.48
-0.19
-6.62
-9.1
-7.36
0.87
2.6
-0.26
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.697

> <PUBCHEM_SHAPE_VOLUME>
322

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
