7059498 -OEChem-04232403013D 44 46 0 1 0 0 0 0 0999 V2000 2.5463 0.2071 2.1658 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.3164 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -1.1034 -2.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -0.9886 -1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 0.8444 1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 1.8278 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 2.7803 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.3299 -0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 1.2476 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 0.1242 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0162 -0.5047 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 0.1123 -0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8658 1.4276 0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9823 1.5025 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.0765 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -2.0346 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.7118 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 0.9670 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 0.8291 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4534 -0.5718 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 1.9078 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.5525 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.8218 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -2.8372 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -2.1066 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 -3.1144 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.8008 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 1.1007 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 2.2644 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 -0.4635 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 1.0144 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -0.4560 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -2.4149 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -2.3852 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -2.5131 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 1.3321 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.9925 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -1.6391 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -1.3459 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.0585 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -3.6221 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 -2.3238 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 2.5339 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 -4.1151 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 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 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 7059498 > 0.8 > 1 25 39 30 42 5 2 22 43 31 40 26 17 45 13 20 34 3 44 32 29 41 4 36 35 21 11 33 9 38 14 28 23 37 12 24 27 47 7 15 18 19 10 46 8 16 6 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 006BB82A00000001 > 68.1797 > 66.332 > 11135609 12 18200611253327914519 11370993 144 16988850475193512723 11405975 8 18410007745738995185 11545043 162 18059857251002447642 11796584 16 18343021047661622626 12616971 3 17023180475207812312 12714826 92 18272372022951378569 13167823 11 18335424598881626069 13583140 156 17274808182037579840 13675066 3 17917990581195462772 14251751 18 18340479049460456691 14347332 77 18187361069478415995 15250474 111 18260541260097918699 15537594 2 18187093810152345971 17349148 13 18040710394186958218 17492 89 18339928228610756047 193927 3 18337674229979653747 20626108 58 18260536849329626768 20739085 24 14117520965393187882 21033648 144 13191779505160865838 22393880 68 18260547831255047436 23559900 14 17989204828762400464 3004659 81 18335422421465114887 3052486 1 18409451371348764686 312423 11 18187935035674960949 3383291 50 18343295977857747759 44062 13 18408038498985660983 497634 4 15791745104894346265 508706 21 18343582941196060311 5104073 3 18411416241376891657 5281201 14 13768213765995172342 559249 180 18261099730864043689 > 493.74 13.38 2.88 1.8 1.7 0.45 -0.11 5.75 -0.07 -4.41 0.42 2.41 0.24 -0.39 > 1041.769 > 279.3 > 2 5 10 $$$$