439450
-OEChem-03112020353D
53 55 0 1 0 0 0 0 0999 V2000
1.6165 3.2940 -0.1126 P 0 0 2 0 0 0 0 0 0 0 0 0
3.2450 -1.9314 1.5144 P 0 0 2 0 0 0 0 0 0 0 0 0
4.3733 2.2870 -0.3117 P 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 -3.0019 -1.0088 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 -0.2343 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 2.4654 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 1.9200 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 -0.7903 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 2.1673 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 3.8318 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 4.3659 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 -3.0545 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -2.6486 2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -1.4331 2.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 -2.4205 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 0.7941 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 3.1402 -1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9746 2.8466 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -2.8429 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -4.5275 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -1.9640 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -0.5048 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8447 0.9936 -0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.4301 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9710 -0.1108 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7961 2.2316 -0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 1.1813 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2055 0.8311 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7935 0.4069 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5341 0.1205 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1480 -1.1385 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 -0.1985 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -1.8763 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9312 -1.3732 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 -1.3776 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 0.9813 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 1.2008 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 -0.0012 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 1.2652 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 0.5066 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 -1.8729 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 -1.6074 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 2.2148 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 -2.4157 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 1.8698 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5782 4.4787 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -3.2942 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8020 2.3594 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2223 3.0631 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 0.5867 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 3.4243 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 -2.7061 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -4.7411 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 2 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 43 1 0 0 0 0
8 31 1 0 0 0 0
10 46 1 0 0 0 0
13 47 1 0 0 0 0
15 35 2 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 32 1 0 0 0 0
23 36 1 0 0 0 0
23 45 1 0 0 0 0
24 33 2 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 2 0 0 0 0
26 36 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 37 1 0 0 0 0
28 29 1 0 0 0 0
28 38 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
30 40 1 0 0 0 0
31 41 1 0 0 0 0
31 42 1 0 0 0 0
32 34 2 0 0 0 0
33 44 1 0 0 0 0
34 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439450
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
14
47
44
37
33
20
43
46
38
36
32
9
27
6
13
24
29
18
40
42
51
7
35
31
3
48
49
26
23
39
41
11
28
22
17
50
8
15
16
12
10
25
4
34
5
2
30
21
45
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.77
11 -0.7
12 -0.54
13 -0.77
14 -0.7
15 -0.57
16 -0.77
17 -0.77
18 -0.7
19 -0.77
2 1.51
20 -0.77
21 -0.7
22 0.05
23 -0.53
24 -0.57
25 -0.66
26 -0.85
27 0.28
28 0.28
29 0.54
3 1.51
30 0.28
31 0.28
32 -0.07
33 0.04
34 0.14
35 0.87
36 0.55
4 1.51
43 0.4
44 0.15
45 0.4
46 0.5
47 0.5
48 0.4
49 0.4
5 -0.56
50 0.5
51 0.5
52 0.5
53 0.5
6 -0.55
7 -0.68
8 -0.55
9 -0.54
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 21 acceptor
1 23 donor
1 25 donor
1 26 donor
1 5 acceptor
1 7 acceptor
1 7 donor
3 22 24 33 cation
4 3 16 17 18 anion
4 4 19 20 21 anion
5 22 24 32 33 34 rings
5 5 27 28 29 30 rings
6 23 25 32 34 35 36 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
6
> <PUBCHEM_CONFORMER_ID>
0006B49A00000001
> <PUBCHEM_MMFF94_ENERGY>
-24.4794
> <PUBCHEM_FEATURE_SELFOVERLAP>
117.078
> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18339909451694155541
11135609 187 18193001645649656124
12107183 9 18264764360460204185
12788726 201 17827359877933062419
131258 43 17774738467720826470
13692114 37 17835510897043393562
15183329 4 18338803432969950981
15664445 248 18337671915024332562
15927050 60 18126002921252853414
16112460 7 18341625763570431409
1813 80 18339921515540007274
19026451 147 18334857174326903202
19315092 285 16156492561297627562
21781055 127 17202499818851643913
23559900 14 18343297038160450595
244849 19 17750535008094308321
255183 451 18271535187017878334
3004659 81 18333733481221023295
3411729 13 18335699498600899620
4058900 60 17825397524666606852
4073 2 17968381272780826651
4144715 1 18335425673414494171
5104073 3 18409169940022730193
5265222 85 17760096511512873580
59755656 215 18341056331757031549
70251023 43 18266465308947863522
> <PUBCHEM_SHAPE_MULTIPOLES>
631.58
16.27
5.26
1.45
22.22
1.08
-0.46
-5.67
2.47
-8.62
0.85
-2.39
-0.57
0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
1277.293
> <PUBCHEM_SHAPE_VOLUME>
371.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$