7532476 -OEChem-04242415113D 37 40 0 0 0 0 0 0 0999 V2000 4.3421 -1.8096 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 1.6280 -0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -0.8417 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -0.4489 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.1755 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -0.8262 0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 -2.0789 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 1.3420 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 0.7903 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -0.0910 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.4988 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 1.0172 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 1.7178 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -2.0702 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 1.2402 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 2.7011 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.3777 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 3.2196 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -3.1873 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 0.5139 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.6185 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -0.6179 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.9738 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -2.6581 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -0.5619 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 2.7232 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 1.8579 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 3.3848 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 2.8542 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 4.2775 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -0.8038 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -4.0756 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -3.4502 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -2.9258 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8978 0.2175 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5759 -2.3993 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -3.6956 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 7532476 > 0.8 > 3 11 14 22 16 19 7 4 28 17 6 15 20 21 1 27 5 18 12 13 26 23 24 2 25 9 10 8 > 34 1 -0.28 10 0.14 11 -0.15 12 0.12 13 -0.14 14 0.01 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 0.71 21 0.05 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.51 30 0.15 31 0.37 35 0.15 36 0.15 37 0.15 4 -0.65 5 -0.55 6 -0.34 7 -0.34 8 0.09 9 0.35 > 4 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 3 3 6 10 cation 3 3 7 14 cation 5 1 21 22 23 24 rings 5 3 6 7 10 14 rings 6 3 4 9 10 13 15 rings 6 8 11 12 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0072EFBC00000003 > 58.8095 > 53.362 > 10 15 11743835889390136541 10595046 47 18410298038373202556 10622 236 17698988902294453503 10939801 23 18271242850369068646 11524674 6 17132110217416368799 117089 54 17974297813544155291 12107183 9 18340778031325759177 12166972 35 17748831817211460430 12174731 88 18339634560106483911 12422481 6 17489868211572113542 12592606 108 18410572916775940747 12596602 18 17846498128192981290 12760667 363 18341888567775212045 13103583 49 18202010897312682681 13167823 11 18410011035298341226 13533116 47 18340206409258087664 13862211 1 18408042896752603608 13911852 28 18409727339986971302 13955234 65 18053104217883598976 14251751 18 18343863320660236722 14347329 18 9007052457555118142 14347332 77 18115302264185812080 14420673 8 18340209600592887635 14556957 393 16226910843274584190 15042514 8 18339642226786306284 15250474 111 18341609386147994486 15352361 1 18409729573111495822 15728490 51 18412824703757017094 15728490 83 18192719058303030187 15927050 60 17765997582050271436 16110190 28 18343022185522156998 17492 89 18121781892393483307 17780758 139 18131349674631372313 17857418 61 18409729547732277106 17959699 21 8646769993418534332 1813 80 17749108898268387308 19141452 34 18341052917379239761 20028762 73 18411980243961569394 21267235 1 18408611348305988504 22950370 63 18409451379827779724 229767 44 18202280316295607895 23522609 53 18120689909838693716 23559900 14 18268702978382701953 270888 7 9583523113625876979 2748736 6 9727344698149094866 3004659 81 18040434391420497272 312425 54 18131349687531826040 314194 84 18335991968446189224 3246872 21 18410567405642446662 335352 9 18410011014646743085 3421961 26 18339640148243707040 351380 3 18261110755665505354 4073 2 18191028013375886968 4409770 3 18045494223641823029 46194498 28 17096365205839673940 463206 1 18334297599616623810 465052 167 18343304743616473598 5104073 3 18131917069691458976 559249 180 18410012109704790401 6058803 2 18054239984253187237 636775 8 18127701427528953462 7970288 3 18409164420035706114 999808 66 17895770572986726851 > 457.27 16.23 3.59 0.72 10.82 0.36 0.01 13.8 -1.97 -0.57 0.65 -0.29 0.03 -1.51 > 1020.096 > 243.8 > 2 5 10 $$$$