69608227 -OEChem-04192409173D 53 56 0 0 0 0 0 0 0999 V2000 3.2702 -2.0860 1.3081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 1.0021 2.8560 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.3612 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.5802 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -3.8977 -0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 5.1900 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -4.8645 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.2756 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 1.0219 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.6711 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 1.1678 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -1.7682 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -0.4809 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -1.4659 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -0.1784 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 3.4753 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -2.6985 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 1.0134 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 1.4584 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 2.2354 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 4.6852 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 1.1047 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4868 3.5845 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -2.5055 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 1.1496 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1273 1.5947 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 1.2140 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 2.4540 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 1.4401 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -3.6357 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.1657 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 -1.2338 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -4.9225 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 1.5955 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 1.4271 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -2.3771 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -0.0931 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 0.4337 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.9680 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 0.7886 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 1.5796 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 2.1525 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 5.4861 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 4.4538 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 4.5440 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 1.8207 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 0.3421 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1317 2.5393 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3023 1.5461 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -3.5969 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 6.0190 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 4.5018 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -5.8972 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 39 1 0 0 0 0 5 17 2 0 0 0 0 5 33 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 30 1 0 0 0 0 7 33 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 3 0 0 0 0 33 53 1 0 0 0 0 M END > 69608227 > 1.2 > 1 78 17 63 108 54 101 97 112 119 109 36 18 43 85 45 57 76 79 33 2 120 58 13 68 7 56 117 60 10 40 71 29 89 82 103 124 49 31 83 70 72 84 46 35 37 6 73 42 111 66 69 32 95 47 39 9 118 104 52 19 3 44 110 65 81 96 114 123 50 92 99 21 59 113 27 53 12 55 26 98 24 93 14 87 5 51 77 11 30 80 86 90 107 67 61 106 34 8 122 25 74 41 116 115 100 102 28 88 22 94 91 121 23 48 16 4 64 75 38 20 105 62 15 > 49 1 -0.18 10 0.08 11 -0.14 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.14 17 0.41 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.41 22 0.07 23 -0.15 24 0.07 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.16 31 -0.07 32 -0.07 33 0.47 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.6 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.36 52 0.36 53 0.15 6 -0.99 7 -0.62 8 0.1 9 0.42 > 6 > 10 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 3 4 5 17 cation 3 5 7 33 cation 6 11 18 19 25 26 29 rings 6 16 20 22 23 27 28 rings 6 5 7 17 24 30 33 rings 6 8 10 12 13 14 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0426232300000001 > 99.253 > 50.883 > 10554248 39 14548473453068855004 10838868 160 18270117891340542057 11135609 201 18340202995544895573 12717326 135 18269254833950216832 12988421 55 18187638073278309535 14395042 24 18042702749087846755 14598715 104 17988637532460039176 14951699 99 18409445860667866184 15326921 28 18410289194855685515 15328684 2 18041547127384752728 15400415 2 18120943802450871237 15781502 237 18410297991655504922 16126227 98 18411987936431879001 19304671 126 17558280825959297565 20982279 24 14707750816524224472 21033648 29 18338244777835391959 21133410 221 17844790667760357129 21772524 286 18410014330346574220 21814621 53 18201730569957702030 22033318 11 17821730533730081580 23522609 53 17532672302673939956 23569914 2 17342898738571425112 23569943 247 16444720888575982474 2835820 25 18200294594986704040 3918712 181 18267584594774609225 393628 179 18271515442905869113 397638 26 18413669102263613960 437795 171 17829327991263696309 44249763 50 17917986213366619388 4938544 92 18411983606345585607 5219985 13 18340489959315854223 636775 72 18342458187744843712 9896288 288 18263648527039773330 > 647.93 23.55 6.62 1.47 31.94 1.45 -0.25 -27.32 -8.1 -15.77 -0.64 2.9 -0.24 0.46 > 1402.092 > 352.2 > 2 5 10 $$$$