56973481
  -OEChem-04192416223D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.9323   -1.1186    0.3951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.7705   -1.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.3565   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -2.2677   -0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -2.5015   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.7975    1.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.8189   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -0.2264   -0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    0.0343   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.7914   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.5379   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.1104   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    1.3136   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.6511   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -1.8321    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.8241    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.3988    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -1.5411    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.2162    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.4137    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    0.7351    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    0.1562   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.7307    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.5932   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.8728   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    1.8483    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.3485    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    0.0072    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.7633    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    1.3594    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    0.2333   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    3.5643    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    3.0755    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.9190    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
22
33
41
11
45
44
30
43
34
21
46
16
31
25
27
37
26
20
17
19
38
10
28
12
40
18
39
15
29
6
36
35
13
9
7
23
14
24
2
8
5
32
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.5
10 0.09
11 0.09
12 0.47
13 0.09
14 0.47
15 -0.15
16 -0.15
17 -0.02
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.11
23 0.28
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.75
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 2 17 20 21 22 rings
6 10 11 15 16 18 19 rings
6 9 10 11 12 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
036558A900000001

> <PUBCHEM_MMFF94_ENERGY>
62.947

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18040434352159754333
10906281 52 18337973219510873878
11089746 13 17775281690319751304
11545043 162 17023193747020708513
11578080 2 17344608564592389744
11646440 116 18340779186745184873
11796584 16 16660364770561645618
12011746 2 18410017624221330422
12166972 35 18271242824441204337
12236239 1 17775281673108383087
12633257 1 18335699459650950719
12760667 363 18335697179318943138
12788726 201 18260825952136925232
13140716 1 18337955704808632354
13402501 40 18260824861415464589
13533116 47 17775286011147132286
13675066 3 17749394801508886219
13782708 43 17241342373168180939
14178342 30 17549529061188588640
14790565 3 17470736967074130892
15196674 1 18337673125967167903
15238133 3 18262249845300798221
1601671 61 18410014359945874284
16945 1 18339637954005477108
17349148 13 18060425728768708859
17980427 23 17346325899208796281
1813 80 17312824879121136244
19141452 34 18410291436565272655
192875 21 18131073748815627217
19489759 90 16917350325129743971
200 152 18201997729359326943
20028762 73 18202558462709496590
20511986 3 18059840758544354163
21033648 144 18265321975288660525
21033648 29 17531511153659262165
21033650 10 16557374611688826561
21267235 1 18410300181023481870
21279426 13 18044932376977044623
21298829 104 18200595770989385441
21421861 104 17968367941075953962
21641784 216 17968957287803710772
23184049 59 18410296921180195071
23402539 116 18271802406950075487
23559900 14 18410572924690161688
335352 9 18410292523692879454
345986 75 18191289499263403785
34797466 226 15769778004404999721
34934 24 18409726304979331466
350125 39 18411138035424167476
351380 180 18409729556385320329
4017518 198 17346885542291063022
4325135 7 8935002568308548105
474 4 18411419535911803299
5104073 3 18337111279994454707
5283173 99 18042958788171270557
57724786 102 17895203241881989157
59755656 215 18340493257919549710
6328613 192 18336272344344029228
67856867 119 18130500946333913577
9971528 1 18201444640503332350
9981440 41 17259329498329884649

> <PUBCHEM_SHAPE_MULTIPOLES>
446.7
11.55
2.53
0.98
5.47
0.99
-0.13
-1.47
-0.7
-1.22
0.03
0.89
-0.05
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.28

> <PUBCHEM_SHAPE_VOLUME>
248.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$