51882037 -OEChem-04262414123D 51 52 0 1 0 0 0 0 0999 V2000 2.8127 -3.6659 0.5459 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.5707 0.2812 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3171 -2.8993 0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -1.4909 -0.8489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -0.2779 -1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2501 0.0612 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 0.5238 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -1.0069 0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7434 1.1905 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 0.8818 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 0.8055 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -2.1342 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -1.4480 2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -2.6265 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -0.9961 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -0.0430 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 1.1656 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 2.3208 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 1.1276 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 3.4380 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 2.2446 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 3.3999 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -1.1865 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4182 0.3285 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -0.8337 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 0.2535 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.4128 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -0.1855 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 2.1361 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 1.3240 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 0.0464 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 1.7450 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 1.7646 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 0.9758 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 0.5198 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -2.8619 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -1.7899 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -0.6060 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -1.9286 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -2.1618 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -3.7326 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -0.9131 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -1.8308 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.4766 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 0.2856 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -0.5655 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 2.3618 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 0.2365 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 4.3372 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 2.2142 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 4.2692 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 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 13 40 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 51882037 > 1.2 > 2 97 41 106 125 49 91 6 107 47 1 87 13 27 94 48 40 99 46 55 128 68 95 23 21 96 130 75 126 45 119 59 78 127 122 38 10 32 42 51 83 65 64 36 70 117 9 20 104 28 108 133 115 132 89 88 29 124 4 111 93 90 43 105 82 31 33 110 121 3 116 37 56 53 14 114 98 12 84 52 34 69 74 71 61 109 17 63 103 39 8 73 77 100 118 120 81 5 7 101 11 92 22 79 86 54 26 85 35 44 50 19 57 113 67 30 76 58 80 60 24 129 16 102 131 15 72 62 112 18 123 25 66 > 24 1 -0.38 12 0.3 14 0.5 15 0.3 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 -0.73 4 -0.73 41 0.37 42 0.37 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 7 0.27 8 0.27 > 9.2 > 6 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 9 10 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0317A83500000002 > 37.552 > 30.487 > 10165383 225 17974318652270644612 11370993 70 18125152990205886824 12173636 292 17980478180997699633 12633257 1 18261662753452250304 128993 33 17973163112836930536 13134695 92 18191581952388123006 13583140 156 18260554420094166987 14251764 3 18040708169557337837 14466204 15 18336534006836745162 14866123 147 15524037812717628347 151778 21 18262810686230507325 15210252 30 18189067416845949548 17093844 170 18412258420329316632 18219364 16 18337965600386882786 19930381 70 18411139173262985657 20600515 1 14620497992468884395 21041028 32 17977666403073590382 21860390 5 18272655606261296470 22749437 52 18126559252666387192 22907989 373 17402611243231535517 23419403 2 17971505985958387571 238 59 18129094713589595924 350125 39 18122634022020047674 35225 105 17337881877118477556 3524813 1 18187645769484910622 474 4 18411979178545084949 54672768 99 18335421313353444772 574716 61 18059563681756501975 7471813 234 18051683348502711090 > 441.66 8.04 4.31 1.52 6.87 0.12 0.12 -1.9 -1.48 -5.43 0.53 0.88 -0.03 0.1 > 880.854 > 262.8 > 2 5 10 $$$$