60184300 -OEChem-05072414143D 67 72 0 1 0 0 0 0 0999 V2000 -7.8597 3.1419 -2.6054 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -3.3381 2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 2.4989 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 2.2269 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -5.5147 -1.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 1.2890 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 0.0410 1.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -3.2483 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 1.8675 0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 0.5425 0.7785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.1240 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 0.5553 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 1.1300 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 0.4644 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -1.3527 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -1.9856 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -1.4230 1.3049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0601 -2.2292 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -3.4237 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 1.9368 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -2.1252 2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 1.0356 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -2.1568 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -4.5435 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -3.2700 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -4.4455 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 2.4152 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 1.2066 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 2.2442 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 3.1261 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 0.5626 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 2.5042 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -6.6899 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 2.7843 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 3.6662 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 1.2161 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 3.1577 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 3.4953 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 2.5138 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 1.2190 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.2381 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 0.7272 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 2.0602 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 1.5330 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -0.0772 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 -1.5669 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -3.9461 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -1.5143 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -2.3419 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -1.2528 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -5.4260 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 1.3679 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -3.2066 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -0.4085 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -3.7653 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 1.6923 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 3.3016 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6114 -0.4486 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 3.0455 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -7.4390 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -6.5128 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -7.1097 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 2.6512 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 4.2202 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 0.7152 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 4.1660 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 3.9159 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 57 1 0 0 0 0 31 36 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 34 63 1 0 0 0 0 35 38 1 0 0 0 0 35 64 1 0 0 0 0 36 39 2 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 60184300 > 1 > 1 45 3 53 7 33 13 23 54 25 4 17 50 38 52 39 31 34 16 18 8 30 55 24 12 28 47 21 2 40 41 26 51 6 46 27 44 32 19 11 10 20 43 48 36 9 37 15 14 22 42 5 29 49 35 > 54 1 -0.19 10 -0.55 11 0.16 12 0.22 13 0.22 14 0.3 15 -0.16 16 -0.33 17 0.48 19 -0.15 2 -0.68 20 0.69 21 0.28 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.12 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 47 0.27 5 -0.36 50 0.15 51 0.15 52 0.37 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 > 9.2 > 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 8 15 16 18 19 rings 6 18 19 23 24 25 26 rings 6 27 29 30 34 35 38 rings 6 28 31 32 36 37 39 rings 6 7 11 14 15 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 039656EC00000001 > 119.3209 > 76.31 > 10258939 38 17971772200742885219 10290309 65 18199771278854826302 10305334 12 17531522187314000208 11135926 11 18271254875671193737 11146346 60 18116985793257895584 11297010 23 18408316675528124636 12660671 118 18116421545437269594 13540713 4 18189355527684243819 13540713 5 17558559011017258401 13911987 19 18342178894722465153 14117953 113 18341051806037641270 15064981 113 18268442398279527148 15082195 135 18270680844665335287 15324884 4 17824856402042387315 15439362 3 18266746792066427713 15781502 685 18201435844221186040 19304144 158 18333446561032734037 20609170 92 18338243755221933374 20771845 165 18334018254933090477 20775438 99 18339066109080542111 21033648 29 17749116548190476153 21133410 38 18194684766356317605 23516275 100 17968365763523417125 23569943 247 13251194782072037052 25025965 108 15767000505918498740 3103668 31 17838611511275526919 3388396 114 18060139808528202249 4017518 198 18341620343547914020 4366758 6 18342731945092507016 4394409 98 18339645667271583076 4403749 210 18195525024908995352 44802255 64 18194977455116916188 45266715 3 18202571678924746252 46194498 28 18192984934078827661 504843 32 18263645228620148522 5080951 261 17273138136008342142 5171179 24 17904768777983928332 5372103 7 17386546009221181421 57527295 17 17632860798618901465 6058803 2 17485662459046746177 6327066 14 18187640323588412629 > 746.95 18.59 8.09 2.11 1.91 13.9 0.24 -34.37 -9.04 -8.76 -6.07 2.31 0.61 5.21 > 1647.949 > 402.8 > 2 5 10 $$$$