60474586 -OEChem-05052407313D 56 59 0 1 0 0 0 0 0999 V2000 0.4867 -2.3213 -2.5372 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -2.0920 2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 0.0160 2.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 1.0981 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -1.0562 0.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -1.9263 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 3.3010 -0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4145 2.2341 -1.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3398 1.8415 -0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3924 3.4033 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0981 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 3.4570 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 2.6928 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 1.2380 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -0.0011 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -2.0293 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -3.0214 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -2.6432 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -2.9505 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -1.7003 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -0.9789 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.8250 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -0.4357 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -0.1279 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.2615 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 0.4153 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -0.5693 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 1.6216 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 4.0343 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 1.9814 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.8194 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 4.3534 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 3.2186 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.6139 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 0.3462 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 3.0681 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 4.5135 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 3.3652 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 1.8557 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 1.9812 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 0.9876 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -0.3665 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 0.2396 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -1.0808 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 -3.1411 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -3.9959 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -3.4962 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -1.2679 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -0.4958 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 0.6617 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.3570 4.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -1.6594 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.1102 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 2.1316 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 2.3740 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 0.8238 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 60474586 > 1.4 > 4 39 15 34 27 5 52 19 64 76 77 63 67 58 26 68 16 12 8 55 57 7 29 51 66 20 11 50 40 54 73 25 17 14 22 43 18 82 3 49 1 23 6 45 59 60 46 56 69 42 75 37 38 53 44 36 71 10 47 9 32 41 61 72 13 30 79 65 74 24 81 2 62 21 35 83 70 33 80 28 31 48 78 > 25 1 -0.08 15 0.3 16 0.57 17 0.24 18 0.05 19 -0.11 2 -0.57 20 0.33 21 0.05 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.57 > 10 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 18 19 20 rings 6 21 22 23 24 25 26 rings 7 7 8 9 10 11 12 13 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 039AC4DA00000004 > 87.3593 > 40.602 > 10165383 225 17774738518395562706 11014199 57 17478609465738283350 11112241 14 17845363376512243241 11221954 11 18124314900653028151 11421498 54 18042121123862365618 11595378 159 18260260876121561338 12104220 1 17458625687938304540 12156800 1 16470565991465101959 12596602 18 17531247300627359650 12788726 201 18261380195827458411 133893 2 17256231074330436623 13402501 40 18343029856692404761 13583140 156 17240473693998818644 13726171 33 18338811043552143360 14081887 123 18409452453553513093 144659 39 17895752872883342625 14840074 17 18263943174991669757 15403338 16 17604433036914557659 17492 54 18195217037204051599 17974551 9 17899405390138810043 20511986 3 17313094229120865797 21033648 29 17632303427079255435 21591340 35 16899327946065286769 21860390 5 8970605794488255651 23559900 14 17472699131319573741 23598288 3 18261374638345414810 238 59 17627224555400171847 24771293 8 18342472426573767049 25019877 29 16700633383703313247 35225 105 18192685943518452331 445580 44 18053350422741361795 469060 322 18262246628496933003 5252454 2 17917713491512554730 7808743 9 18413386549455846724 9925002 15 17125925705313530015 > 552.51 9.31 4.46 2.46 9.98 0.77 1.19 4.62 2.83 -4.87 -1.88 1.14 -1 0.92 > 1172.859 > 313.5 > 2 5 10 $$$$