@text 3D projection of compounds based on their Molecular interaction fields. Namely, 57*(57-1)/2 pairwise (i,j) distances were defined as D(i,j) = sqrt(1-SI(i,j)). Then we choose 4 points: a) Choose points 1 and 2 such that D(1,2) is the largest, all the distances are simultaneously normalised by this number; b) Choose point 3 so that the area of triangle formed by points 1,2,3 is the largest; c) Choose the point 4 so that the area of tethraedr formed by points 1,2,3,4 is largest. These 4 points are assigned 3D coordinates (0,0,0), (1,0,0), (a,b,0), (c,d,e), where a,b,c,d,e may be computed unambiguosly from the 6 pairwise distances. All the other compunds are projected onto this 3D space, i.e. assigned 3D coordinates. The points in this chart visualize these coordinates, based on SI(i,j) for the probe NH2+. @kinemage 1 @caption 3D embedding of 57 compounds according to their pairwise differences with respect to probe # 2. The axes are chosen automatically, Phi, Psi, Chi notations are used. @onewidth @matrix 1 0 0 0 1 0 0 0 1 @viewid {phi psi} @2zoom 1.0 @2zslab 2 @2center 0.396 0.223 -0.075 @2matrix 1.0 0 0 0 0 1.0 0 -1.0 0 @2viewid {phi chi} @3zslab 2 @3matrix 0 0 1 0 1 0 -1 0 0 @3viewid {chi psi} @group {Phe fisiki} @dotlist {class I} color= red {1-NAA 1} 0.3955179 0.2322871 -0.0752906 {2-ME,4-CL-PAA 1} 0.3552392 0.3032110 -0.1918073 {2,5-CL-PAA 1} 0.4512417 0.3278630 -0.1096966 {2,4-CL-PAA 1} 0.4539674 0.3378233 -0.2696548 {2,5-CL-PA2PA 1} 0.5102968 0.3076660 -0.0146833 {2,4-CL-PA2PA 1} 0.3122350 0.5530836 0.0000000 {2,4-CL-PA2PA 1} 0.4966686 0.2770301 -0.2187842 {IAA 1} 0.3546336 0.1600923 -0.1341668 {4-CL-IAA 1} 0.4112660 0.2272296 -0.0467485 {5-CL-IAA 1} 0.2228952 0.3784714 0.0826163 {6-CL-IAA 1} 0.3291944 0.3014875 -0.0628397 {5,6-CL-IAA 1} 0.4194427 0.3250075 0.0092390 {6-F-IAA 1} 0.3540278 0.3110133 -0.1121335 {4-F-IAA 1} 0.3812840 0.2173247 -0.0725595 {4-ME-IAA 1} 0.3452452 0.2130299 -0.0802803 {2,3,4-CL-PAA 1} 0.2443973 0.4227314 0.0336522 {5-F-IAA 1} 0.3619018 0.3476352 0.0007144 {4-ET-IAA 1} 0.3870382 0.2288607 -0.0079465 {5-ME-IAA 1} 0.4018776 0.2538846 -0.1246124 {7-F-IAA 1} 0.4039975 0.1836951 -0.0769402 {4,6-CL-IAA 1} 0.4400362 0.2706720 0.0261679 {2,4,5-CL-PAA 1} 0.4406421 0.3661530 -0.0313520 {6,7-CL-IAA 1} 0.3815869 0.3419978 -0.0411109 {4-IBA 1} 0.3537250 0.1967440 -0.2136630 {2,5-ME-PA2PA 1} 0.4557843 0.2415216 -0.1130442 @dotlist {class II} color= green {7-CL-IAA 2} 0.4100544 0.2158672 -0.0972066 {4,7-CL-IAA 2} 0.3994548 0.2273267 0.0485987 {3-IPA 2} 0.3655360 0.2043130 -0.1350294 {5,7-CL-IAA 2} 0.3391884 0.3506017 0.0917296 {2-NAA 2} 0.3658390 0.1970237 -0.1424891 @dotlist {class III} color= blue {2-CL-BA 3} 0.3494851 -0.0116732 -0.1389755 {2-F-BA 3} 0.3173833 -0.0411885 -0.1952580 {2-I-BA 3} 0.3852209 0.0349549 -0.0829774 {2,6-CL-BA 3} 0.3092066 0.1112688 -0.0485377 {BA 3} 0.2507571 -0.0588793 -0.2293001 {4-CL-BA 3} 0.0000000 0.0000000 -0.0000000 {BETA-NAPHTOIC 3} 0.2834647 0.0162897 -0.2024552 {2-ME-BA 3} 0.2877043 -0.0085544 -0.1504465 @dotlist {class IV} color= white {4-CL-PIBA 4} 0.4245911 0.4338033 0.0562788 {3-IIBA 4} 0.5057540 0.2740914 -0.0061777 {5,7-CL-IIBA 4} 0.4788006 0.3823926 0.3765476 {3F-IBA 4} 0.7431861 0.1225308 -0.2925071 {3-F3-IBA 4} 1.000000 0.0000000 0.0000000 {3-IBA (R) 4} 0.3912780 0.2073026 -0.1313885 {3-IBA (S) 4} 0.5221078 0.2385761 -0.1710631 {2,4-CL-PIBA 4} 0.5272562 0.4525037 -0.0176539 @dotlist {unclassified} color= yellow {3,4,5-I-BA 5} 0.3343429 0.1655239 -0.1484658 {3,4-CL-BA 5} 0.2422774 0.0110674 -0.1737350 {2-ME-IAA 5} 0.4173228 0.2090261 -0.1155872 {2,5-ME-PAA 5} 0.4451846 0.2650277 -0.1869746 {2,3,5-CL-BA 5} 0.3594791 0.1026005 -0.1020507 {2,4,6-CL-PAA 5} 0.3661417 0.0856979 -0.1512652 {2,3,5-I-BA 5} 0.4603270 -0.0129209 -0.1877674 {PAA 5} 0.3131433 0.1106891 -0.1615318 {3,5-CL-PA2PA 5} 0.4794064 0.3360558 0.1590320 {3,5-CL-PA2PA 5} 0.4049060 0.4438209 0.1169804 {2,5-ME-PA2PA 5} 0.4548759 0.3028139 -0.0181035