@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 O-. @kinemage 1 @caption 3D embedding of 57 compounds according to their pairwise differences with respect to probe # 4. 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 0.342 0.084 0.047 @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} 0.3563248 0.0764161 -0.0056856 {2-ME,4-CL-PAA 1} 0.2559759 0.0230620 0.0337080 {2,5-CL-PAA 1} 0.3147412 0.0731238 -0.0238687 {2,4-CL-PAA 1} 0.0000000 0.0000000 0.0000000 {2,5-CL-PA2PA 1} 0.3563246 0.0206256 -0.0462305 {2,4-CL-PA2PA 1} 0.2661852 -0.1428273 0.1036443 {2,4-CL-PA2PA 1} 0.3361554 -0.0770644 -0.0671538 {IAA 1} 0.3239540 0.0805349 0.0462666 {4-CL-IAA 1} 0.4382470 0.0689727 0.0945089 {5-CL-IAA 1} 0.2649403 0.1964857 0.2443686 {6-CL-IAA 1} 0.2696714 0.0611357 0.1873783 {5,6-CL-IAA 1} 0.1705677 0.2361899 0.3751248 {6-F-IAA 1} 0.2338147 0.0916859 0.1559038 {4-F-IAA 1} 0.4140936 0.0833311 0.1097265 {4-ME-IAA 1} 0.3595618 0.0749712 -0.0022652 {2,3,4-CL-PAA 1} 0.2539840 -0.0606486 0.0687346 {5-F-IAA 1} 0.2691733 0.2102918 0.2510097 {4-ET-IAA 1} 0.3986554 0.1364767 0.0534138 {5-ME-IAA 1} 0.3583167 0.0888385 0.0466555 {7-F-IAA 1} 0.3012948 0.0023148 0.0812595 {4,6-CL-IAA 1} 0.3251993 0.1477704 0.2343661 {2,4,5-CL-PAA 1} 0.2495021 0.0770934 0.0889246 {6,7-CL-IAA 1} 0.2382967 0.0169666 0.2560061 {4-IBA 1} 0.3199700 0.0055814 -0.0189001 {2,5-ME-PA2PA 1} 0.3740040 0.0334360 -0.0543695 @dotlist {class II} color= green {7-CL-IAA 2} 0.3047808 0.0073947 0.0266917 {4,7-CL-IAA 2} 0.3157371 0.1431329 0.0988736 {3-IPA 2} 0.3573208 -0.0235299 0.0508161 {5,7-CL-IAA 2} 0.2153884 0.1682988 0.2567679 {2-NAA 2} 0.3264442 0.0388517 0.0375263 @dotlist {class III} color= blue {2-CL-BA 3} 0.4691234 0.1238549 0.0100695 {2-F-BA 3} 0.3356574 0.1805734 -0.0041195 {2-I-BA 3} 0.3603088 0.2433207 -0.0223104 {2,6-CL-BA 3} 0.3523406 0.2607857 -0.0973905 {BA 3} 0.3446216 0.1241192 -0.0921324 {4-CL-BA 3} 0.3134960 0.1401992 -0.0117684 {BETA-NAPHTOIC 3} 0.3418825 0.1401636 -0.0777565 {2-ME-BA 3} 0.4011455 0.1464518 -0.0595417 @dotlist {class IV} color= white {4-CL-PIBA 4} 0.3227091 0.1202314 0.1307003 {3-IIBA 4} 0.4260457 0.0901948 -0.0294687 {5,7-CL-IIBA 4} 0.4163347 -0.1064194 0.3436797 {3F-IBA 4} 1.000000 0.0000000 0.0000000 {3-F3-IBA 4} 0.7482569 -0.0826095 -0.2065696 {3-IBA (R) 4} 0.3640438 0.0317628 -0.0248907 {3-IBA (S) 4} 0.4464642 0.0172230 -0.0870655 {2,4-CL-PIBA 4} 0.2980578 -0.1718771 0.1466067 @dotlist {unclassified} color= yellow {3,4,5-I-BA 5} 0.2186255 0.2903166 -0.0531926 {3,4-CL-BA 5} 0.3100099 0.1361527 0.0773298 {2-ME-IAA 5} 0.3570717 0.0856593 -0.0310951 {2,5-ME-PAA 5} 0.3732570 0.0288425 -0.0670685 {2,3,5-CL-BA 5} 0.2726595 0.2644469 -0.0116888 {2,4,6-CL-PAA 5} 0.3413844 0.1772223 -0.0397944 {2,3,5-I-BA 5} 0.3690239 0.4820242 0.0000000 {PAA 5} 0.3035359 0.0465741 -0.0199802 {3,5-CL-PA2PA 5} 0.3543327 0.0035536 0.1141132 {3,5-CL-PA2PA 5} 0.2766433 0.0718121 0.1323480 {2,5-ME-PA2PA 5} 0.3812251 0.0790496 0.0025751