1349746 -OEChem-05112403143D 51 53 0 1 0 0 0 0 0999 V2000 -0.0876 1.0659 1.0686 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -1.8660 1.0251 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 2.4391 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -3.1846 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -2.7449 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -1.2696 0.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 0.4015 0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 1.2385 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6038 0.0115 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.0606 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 1.4241 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 1.2351 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 1.0704 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 2.5139 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -1.0005 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 2.6326 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -0.5907 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 -2.3505 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.8412 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -4.5422 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -5.2933 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 1.0088 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 1.7789 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 0.8169 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 2.3765 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 1.4147 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 2.1945 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 -0.9089 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 0.0138 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 0.5303 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 1.5829 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 0.3199 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 2.0150 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 0.7421 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 3.3567 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 2.7243 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 2.4823 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 3.5442 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2241 2.8151 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.2718 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -4.5614 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -5.0068 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 0.8446 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -5.2637 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -4.8277 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -6.3370 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.9259 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 0.3468 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 2.9850 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 1.3008 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 2.6663 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 1349746 > 1 > 1 30 43 23 9 22 41 35 15 17 31 10 50 34 12 45 14 11 38 26 40 47 5 44 46 28 37 24 32 27 8 42 52 33 21 7 6 39 29 3 13 51 16 48 4 20 19 25 36 18 2 49 > 30 1 -0.08 10 -0.18 12 -0.14 14 0.46 15 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.43 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 > 8.8 > 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 10 12 15 17 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 12 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 0014987200000001 > 101.3065 > 45.763 > 10411042 1 17475230683633632262 107951 10 18272094928161270094 10906281 52 18269280063379573025 11135609 187 18340481184719131193 12107183 9 18263071151276758586 12173636 292 18341040882817449598 12293681 160 17989205940752632001 12390115 104 18272100421608680851 12516196 113 9223223048935127204 12788726 201 18120363517682441170 12895836 83 18410009974346824361 13540713 5 18263061341081318226 13782708 43 11167350922763601285 13911987 19 18412540995012833749 14117953 113 18337106762021415420 14251757 5 18196656421888420014 14767858 380 18341878719958606109 14790565 3 18342179921325046337 15297060 5 18343869917540222953 15463212 79 18335413621246040898 18785283 64 18193557757382048474 19427546 20 18265895945932906158 20101258 96 17689443006228410938 20505436 4 18113053861833741898 20511986 3 18042110094386556704 21033648 144 18040428863549687437 21033650 10 16845026614754775728 21781055 127 17488188093364427522 22393880 68 18269839882090695632 23366157 5 17977388231285757899 23559900 14 17762893265529922683 249057 3 18411419467720172010 25147074 1 18261658351379979514 3472631 163 18409171034512052820 351380 3 10663820776012972740 394222 165 18115863014488491227 397830 11 17313682489928291545 4058900 60 18339652126748714099 474 4 17966969431126101696 6034566 193 18337682995854586377 6058803 2 17769931278393525937 6327066 14 18408038507259649773 6669772 16 18343308028449245494 6700243 42 17406877275971439382 6898599 12 18193279813348100668 9981440 41 18409452479212833443 > 535.78 14.24 5.09 1.17 5.1 8.78 0.02 -17.35 2.55 -0.32 1.64 0.39 -0.33 -1.59 > 1115.454 > 307.7 > 2 5 10 $$$$