24819152 -OEChem-05092420243D 49 52 0 0 0 0 0 0 0999 V2000 -7.4297 0.5371 -0.3538 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 0.4337 1.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -2.9750 0.4975 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.9369 -0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 1.4607 0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 0.9560 -1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -1.1649 0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 1.5915 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.7620 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -0.4885 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 -1.9290 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -1.9725 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.9039 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 -0.7398 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 0.6683 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 0.4145 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -1.6979 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 1.4153 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 1.2901 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -0.9636 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0312 -0.2313 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -0.0931 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.0527 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 0.9850 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 1.4763 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.8663 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 1.3576 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 0.8150 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 -1.4170 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 -0.9246 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4694 0.3994 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.8326 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9366 -1.3685 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 2.4384 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2366 -0.6469 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0560 -1.0052 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7692 0.5397 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.8371 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.7184 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 0.6281 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 1.5276 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 1.8523 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.1399 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2803 1.1162 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -2.8665 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 2.6134 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4329 -0.5489 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 -2.1772 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5998 -1.7243 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 23 1 0 0 0 0 7 20 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 46 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 31 1 0 0 0 0 28 42 1 0 0 0 0 29 32 2 0 0 0 0 29 43 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 24819152 > 0.8 > 1 20 12 40 32 7 49 6 3 45 36 17 38 43 10 28 41 14 31 37 33 35 30 48 42 29 27 19 44 13 15 21 16 39 18 46 5 47 25 34 26 22 8 50 4 9 11 2 23 24 > 43 1 1.17 10 -0.15 11 -0.52 12 -0.66 13 -0.85 14 0.52 15 0.49 16 0.03 17 0.64 18 -0.18 19 0.03 2 1.49 20 0.77 21 0.11 22 -0.01 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.07 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.15 38 0.15 39 0.15 4 -0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 5 -0.65 6 -0.65 7 -0.57 8 -0.65 9 -0.65 > 5.2 > 13 1 12 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 14 cation 3 10 13 15 cation 5 3 10 11 14 17 rings 6 10 12 15 16 17 20 rings 6 19 23 24 25 26 27 rings 6 22 28 29 30 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 017AB5D000000001 > 104.6509 > 66.128 > 10076449 9 16660362576128892885 10299344 5 18113618980571404832 10369192 42 8142093048304880161 10533779 1 15142113027132710478 10674148 151 18113614608099688152 10883706 142 10159697989186189492 11408170 108 17203618055545677655 11524674 6 17203608202990836390 117089 54 17753341051684164107 12013929 2 18130790014480630505 12236239 1 17603581980655049693 12592606 108 18413386562018871695 12741549 16 16917350329715323977 13540713 4 15696056690804276548 13673619 4 18342739616315352928 13811026 1 18131637772320890454 13885169 127 18411982438193621713 13911987 19 14201393889481397328 14118638 360 15502649361409737220 14294032 229 17604704440061617253 14556957 393 15140965011321103654 14856354 85 15647055984897710283 15131766 46 16340861131690765192 15183329 4 16877935061939838851 15301273 46 18273213106154289424 15347591 1 18120096332530642789 15352257 5 18412827980532584518 15419008 91 18263340612318066036 15461852 350 17775562070449170911 15510794 2 18343581842269318768 15980000 95 17095243618307350732 16728433 281 16662310812134019197 18643901 69 18260831492406898812 19304144 158 8790620194908003659 19315958 150 18129377258878437304 19841028 212 18261955138374672930 20105231 36 17749113292151618347 21150785 3 14707208820660918248 21267235 1 18261395580695458467 21403212 168 14836125438395219756 22224240 67 14692571022508185884 23559900 14 18339355387342845009 23569917 315 18338238297469402743 23576562 1 14346374461827744438 24893992 56 13758065329748026551 249057 3 17821730550160617693 2838139 119 9079111138357077522 3004659 81 17967811678259920312 3178227 256 17060340734823051156 335352 9 18260823813796638183 4017518 198 18273496775543758967 439807 62 18409167680870490482 4625314 4 18335702767340284260 5937810 71 11963653510112898631 59682541 35 10447925079265712350 6081469 158 18343301453555434472 6394761 36 18202563973220289872 9831232 110 18411142437691734886 > 635.53 30.97 2.22 1.18 22.05 1.09 0.02 10.93 5.87 -1.78 -0.23 1.05 -0.26 1.99 > 1352.126 > 354.3 > 2 5 10 $$$$