53704242 -OEChem-05082418083D 47 50 0 0 0 0 0 0 0999 V2000 5.5394 -1.1633 1.1481 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.0108 -1.0617 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.4951 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2069 0.1325 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2328 0.4307 1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 1.1292 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -0.3023 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.3510 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -0.2184 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 0.8932 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -1.4558 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 0.9351 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 -1.4140 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 0.4544 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -1.2040 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.4469 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 -0.1735 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 0.3583 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 0.4063 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -1.2521 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.2317 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0650 -0.5393 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.7012 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -1.1068 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 1.3963 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8469 0.1670 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4385 -0.3981 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2695 0.8374 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9474 0.4367 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -2.3968 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 1.8733 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 -2.3189 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 1.1209 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -1.8359 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5315 0.5714 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5938 -1.1456 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 0.0970 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.4068 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.0563 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -1.9177 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4816 -2.0709 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 2.3622 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4357 -0.8195 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 1.3741 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7204 -0.2909 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7218 1.4529 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0125 0.3745 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 26 2 0 0 0 0 6 21 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 26 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 53704242 > 1.2 > 1 52 14 22 62 4 45 2 42 55 69 44 54 23 33 31 29 5 25 20 48 7 51 56 57 34 65 37 66 26 64 68 40 39 30 43 6 47 49 53 18 15 17 35 63 50 8 19 46 36 38 13 21 58 16 28 27 41 3 67 60 10 59 32 11 9 61 24 12 > 38 1 -0.08 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.2 18 0.46 19 -0.15 2 -0.19 20 -0.15 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 9 -0.14 > 7 > 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 21 22 23 rings 6 22 23 24 25 27 28 rings 6 7 9 10 11 12 13 rings 6 8 14 15 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0333763200000001 > 78.8603 > 35.595 > 10 15 18335421266350890635 10162869 55 8142082053072531522 10165383 225 17846780702945277535 10299344 5 18260260855195402686 106641 1 16515685554347733901 11135609 99 14490769991688933755 11135926 11 17561073692508809279 11315181 36 17821443565236387605 12082328 90 15574703673955572383 12089408 11 18342453764086316766 12236239 1 18335696153443757870 14150022 121 18201723908437279849 14251764 18 18411415111557249300 14251764 46 17704071802245176966 14344974 52 14189565348465088795 14428016 248 18273219715608188088 14933364 13 18333445452878034332 15131766 46 11814168380292967402 15183329 4 17346598587056562510 15247644 1 13190341266563878489 15419008 47 15985098605494771272 15510794 2 16226045570272425418 155225 1 16988567880074187953 15849732 13 18260826017025119222 16120349 18 9727628411278572474 18335252 98 17676205754145021834 19841028 212 14779813919760338496 21362267 20 17748827449267950379 21781055 127 17560536052534152264 21792934 111 15051726496517879650 21792961 116 18271520914614251396 22224240 67 15502090848152030696 232437 2 18333448750674686155 23516275 137 18189345584909495706 23569943 247 15577504005390711088 24771293 8 18131636665332430581 3092352 35 18343863329250677943 335352 9 17918268783417624053 33684 2 10519988170740349230 4073 2 17603867845404978586 4093350 32 16128380332927506694 44389302 135 18059285484769473774 5381727 24 16200428101171784047 5758199 1 17775284959075031479 59682541 35 15791731918954383032 6201320 215 16128101018704071865 67123 10 14273456980961152882 > 570.79 34.61 1.34 1.21 6.68 0.05 -0.21 -5.5 -10.73 0.39 0.24 -1.53 -0.02 -1.39 > 1241.964 > 316.4 > 2 5 10 $$$$