4839654
  -OEChem-05181310343D

 42 44  0     0  0  0  0  0  0999 V2000
    1.3513   -1.3700   -1.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.8213   -1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    3.0345    1.0499 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6210    4.1904    1.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -0.8864    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.9041    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.0207   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    3.1565    0.8386 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.2407    1.7356   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1597   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.0012   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.2053   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.0921    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.1118   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.9336   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.3309   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.6811   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -2.5622    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -3.8201   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.2520    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.0723    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -3.5868    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -4.8447   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -4.7280    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.8384    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    1.5030    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168   -0.6392    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0535    0.6555   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    3.0998    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -1.0001   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.8113    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.5133    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.6863    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -3.9280   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    1.7867   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -3.4967    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -5.7334   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -5.5259    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -1.8440    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    2.4044    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117   -1.4712    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033    0.8641   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4839654

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
29
27
2
32
3
31
19
30
20
5
16
28
17
6
33
18
14
24
11
34
9
8
26
7
21
15
12
23
13
4
10
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.2
10 0.09
11 0.1
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 0.54
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 0.54
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
28 0.16
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.43
7 -0.43
8 0.91
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 9 acceptor
6 10 11 12 13 14 15 rings
6 17 18 19 22 23 24 rings
6 9 20 25 26 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>
4

> <PUBCHEM_CONFORMER_ID>
0049D8E600000001

> <PUBCHEM_MMFF94_ENERGY>
87.658

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.437

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17692226944443078504
11135609 149 17898267452145251975
114674 6 18260556575866861186
12788726 201 16969446019298492610
13533116 47 18337397024601043545
13631057 29 17612604319686119758
13955234 65 18411703153649933659
14565420 104 18342170107139781648
14910302 57 17749673974952754623
15338160 23 17259896846556975384
15775530 1 17899403195616029044
19427546 62 18195809798088312172
20511986 3 18059847403154238637
20775438 99 18261385664186814803
21033648 29 18125713728409913536
21049683 118 17700104854961345880
21197605 99 18266184009775298203
21703447 108 18340768122303132065
22224240 67 18341327898576414932
22956985 138 17970058942920918482
23559900 14 18266175024956403035
23845131 108 18267581489111639018
238918 7 18119829137856559346
239999 70 18059866042747807532
249999 5 18411979144000918778
25222932 49 18271527602358880231
3178227 256 18411696570182441276
3411729 13 18342457036629694279
3421961 26 18264210214467020367
376196 1 17773029976484715204
4058900 60 18340503252039590856
4073 2 18336554901942167985
4340502 62 18342459295703760389
5104073 3 18268444451785142497
513532 50 18113620058118034435
59755656 215 18335146362267902871
621550 34 18408036312373242557
6371380 46 18340212994455477284
9777508 108 17765148763152330800

> <PUBCHEM_SHAPE_MULTIPOLES>
536.68
13.53
5.91
1.33
30.29
4.64
-0.19
-6.29
1.9
-12.04
2.16
-1.07
0.33
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.644

> <PUBCHEM_SHAPE_VOLUME>
296.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$