9553856
  -OEChem-10091911163D

 39 41  0     1  0  0  0  0  0999 V2000
    2.3771   -2.6731    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    2.9811   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -4.0585   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.6421    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6951    1.8157   -0.0985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0510    2.5210    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.6278   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.7532    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.6606   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    1.7070    0.3259 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.8229   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.2412    0.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    1.0241   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    1.1147    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.6561    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.5398   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    2.6283    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.9373    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.6760    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.4082   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.0514   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.3419   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    0.6788   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0379    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.1692   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.3431   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.5430   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7143   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.9280    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6350    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4360    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.2354    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    2.8306   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    3.0575   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.1491    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.9855    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.0264    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.9191   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -0.5538   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  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 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9553856

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
37
36
46
15
19
16
23
49
6
35
22
42
38
11
21
3
45
34
47
14
10
30
2
33
9
13
27
31
18
29
20
17
25
43
40
8
48
7
41
32
28
39
5
24
12
44
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.96
11 0.27
12 0.28
13 0.27
14 0.27
15 0.3
16 0.28
17 0.28
18 0.78
19 0.47
2 -0.56
20 0.05
21 -0.15
22 -0.15
23 0.22
3 -0.57
37 0.06
38 0.15
39 0.15
4 -0.28
5 -0.52
6 -0.52
7 -0.81
8 -0.3
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 9 acceptor
5 1 8 12 15 18 rings
5 4 20 21 22 23 rings
6 2 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091C7C000000001

> <PUBCHEM_MMFF94_ENERGY>
49.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.918

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17988652878568098372
10937287 8 18338233877203685014
12390115 104 18266189489841863802
12633257 1 15864352505684402326
13103583 49 11026060340349209654
13878862 14 18044915919010818613
13955234 65 18115867408298531106
1420 369 9367356933161592396
14251764 75 18335145344524774948
14347332 77 9079110056272946163
14429114 114 18341608235181655297
14528608 73 18413666924503795471
14774955 27 18334007302697511127
14790565 3 18411982472606146657
14840074 17 17749393705907715252
14848178 5 8790888449700777641
14848178 96 18409164437362787592
14849402 71 18260828151576808002
15142526 21 18260546744691813899
15188451 53 11891330989274265777
15342168 16 18408321077568805535
1768 23 17487356858621993585
17810953 82 18335137592388101156
193927 3 11311788309956765462
19427546 62 18336264557410410195
19784866 34 18410571816298715154
20567600 9 18339651048807095452
21033648 144 18113609110288542983
21774942 28 17847064359670942672
23559900 14 18198617735831799307
245318 6 17823713042640377700
270888 7 18336827601863336644
2748736 6 18263917899119942460
2838139 119 18200307861745080436
312425 54 12468620725583668397
3472631 163 18272370862962029861
34797466 226 15553865776977931339
38570 142 18339095825362566462
394222 165 18261382352376217690
44062 13 10951507980524793803
474 4 18333167271366084842
5104073 3 18113333115748254531
543368 44 18341610451911592413
59682541 52 17489321776147610484
6034566 193 18189915277280334901
633830 44 18341890783820653134
7808743 9 18046906250132472300
7970288 3 9583254828742314780
960060 61 13326855564999877656

> <PUBCHEM_SHAPE_MULTIPOLES>
418.19
14.82
3.84
1.12
11.88
1.41
-0.16
-16.19
-1.49
-2.69
0.47
-0.66
-0.44
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.859

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$