70774774 -OEChem-04242413413D 47 50 0 1 0 0 0 0 0999 V2000 3.3678 -3.1572 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -0.3196 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 1.2006 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -1.1643 -2.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.6143 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -0.9023 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -0.1387 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -1.0502 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3145 -1.8779 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -2.2821 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -2.6377 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -0.0689 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 0.1395 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 1.0997 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.4164 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -0.2554 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.9835 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 2.2012 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -2.1837 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -0.9531 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -2.8368 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -2.1904 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 2.2616 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 3.2105 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 3.3315 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 4.2802 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 4.3408 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -0.0208 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 0.8694 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3571 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -1.6483 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -2.5197 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -2.8541 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -2.0071 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -2.0448 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -3.5039 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 1.7207 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -2.6404 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 -0.4828 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -0.0156 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -3.8352 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 -2.7391 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 1.4836 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 3.1783 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 3.3776 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 5.0658 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 5.1734 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 70774774 > 0.8 > 2 87 49 127 62 67 89 100 19 130 30 121 88 145 136 133 147 111 61 140 38 27 155 150 123 10 23 143 34 107 117 60 47 18 28 44 146 79 20 14 90 3 57 85 142 11 58 124 13 119 41 59 12 139 78 141 112 116 43 7 110 63 95 21 37 118 75 92 33 158 151 102 135 98 157 131 65 115 40 52 96 138 94 144 159 80 106 128 69 101 32 56 93 152 97 66 109 39 70 81 72 8 25 126 4 42 91 156 51 48 86 29 31 114 99 104 103 134 120 5 74 16 77 9 153 148 129 55 26 54 82 15 113 71 76 84 125 6 122 17 149 73 105 45 46 36 53 50 1 22 64 35 83 68 137 108 154 24 132 > 38 1 -0.56 10 0.28 11 0.28 12 -0.24 13 0.63 14 -0.05 15 0.65 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.68 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 0.33 7 0.3 8 0.28 9 0.3 > 5.4 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 5 6 12 14 16 17 rings 6 18 23 24 25 26 27 rings 6 6 16 19 20 21 22 rings 7 1 5 7 8 9 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0437EFF600000002 > 75.7935 > 50.849 > 10074138 170 18052809252593518321 10906281 52 17984990284840086597 1100329 8 18121780801128885678 11552529 35 18046904875405366618 11578080 2 18042107886688835077 11963148 33 17118318244517396343 12035758 1 18268435633933109801 12553582 1 18411127043864274883 12788726 201 18191596258950260970 13004483 165 18117272549898517889 13140716 1 18342176605303916257 133893 2 17841123839573145733 13540713 5 17843411936904632655 138480 1 14735916626659095649 13965767 371 17480333100590840961 14787075 74 18335145344861826318 14844126 61 18047183060015058123 14955137 171 17917162696337387972 15042514 8 18267588992123898171 15230672 131 16752415588120286910 15475509 35 17753356415383068467 15927050 60 17547858911410391534 16728300 4 16669649893097606915 17780758 139 17903055756506931786 17980427 23 17846783988526771509 1813 80 18341906206942120262 20600515 1 17987533528069923209 20691752 17 17831019392365363821 21033648 29 16343425007790373451 21421861 104 18126307435061127345 23366157 5 18121225543620069349 23559900 14 18263919020380024571 23598288 3 18125427632269282166 25147074 1 17772760613938407711 392239 28 18411134745410037080 4409770 3 18046622305249198221 463206 1 18261119598882420515 469060 322 18336553733532242248 7097593 13 18341330097515196543 90316 7 18268156361778151657 9981440 41 17112967470742286049 > 522.21 8.17 5.18 1.32 0.26 5.03 -0.24 -9.42 1.52 1.91 0.71 0.03 0 -0.68 > 1147.438 > 278.1 > 2 5 10 $$$$