70683256 -OEChem-05052407173D 51 54 0 1 0 0 0 0 0999 V2000 4.9554 -3.1495 0.1486 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 0.5627 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 3.2951 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 3.0881 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 -1.9198 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -1.6505 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 -3.1759 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 -3.5139 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 0.8846 -0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -0.0268 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.6766 0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 2.8005 -0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 2.1956 -0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -4.1573 -1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 2.0086 0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1232 1.5095 -0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2453 1.9727 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3384 0.7142 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6140 -0.5413 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 1.5105 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 -0.9176 0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4489 -0.6480 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -0.4270 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 0.5255 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0037 -2.0113 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 0.3110 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 -2.5193 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 0.9070 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 3.0496 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 1.3163 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 2.3108 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 1.9858 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 0.8051 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -0.7201 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -0.4496 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6430 -1.3581 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 0.0627 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7995 -0.2558 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 3.5776 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 3.0028 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -1.1520 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 -2.6461 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0276 -1.9901 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 1.0884 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 0.7047 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9086 -3.6087 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2733 -2.2033 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.9793 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 4.0726 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -3.9748 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -5.1619 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 10 28 1 0 0 0 0 10 48 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 20 2 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 13 29 2 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 49 1 0 0 0 0 M END > 70683256 > 1 > 1 40 50 124 128 83 94 134 31 20 99 36 60 100 137 47 65 72 33 103 42 19 122 120 106 85 41 38 107 138 98 53 114 62 88 121 129 89 69 34 15 112 92 113 131 22 51 56 79 127 37 117 39 35 77 118 67 55 74 115 68 105 28 110 49 102 87 96 80 16 130 104 30 44 111 45 25 64 75 78 24 81 52 123 84 11 93 29 59 32 66 43 7 132 58 91 135 90 108 73 13 86 23 18 48 71 125 10 5 82 14 54 61 8 57 17 133 136 3 27 101 126 26 2 4 6 109 119 95 46 97 63 70 76 116 9 21 12 > 34 1 1.62 10 -0.87 11 -0.57 12 -0.57 13 -0.62 14 -0.98 15 0.28 16 0.54 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.11 21 0.28 23 0.04 24 0.23 26 0.37 27 0.28 28 0.41 29 0.47 3 -0.68 39 0.4 4 -0.68 40 0.4 41 0.15 48 0.4 49 0.15 5 -0.56 50 0.42 51 0.42 6 -0.46 7 -0.65 8 -0.65 9 0.05 > 9 > 18 1 10 cation 1 10 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 12 13 29 cation 3 9 11 23 cation 3 9 12 20 cation 5 2 15 16 17 18 rings 5 5 21 22 25 27 rings 5 9 11 20 23 24 rings 6 12 13 20 24 28 29 rings > 29 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 04368A7800000001 > 61.3962 > 91.984 > 10050765 1 18337671914871410093 117089 54 18054517906907394422 11963148 33 18265328593934314943 12236239 1 18059299889693125753 12403259 226 18337668620737021644 12422481 6 17703790293310084167 12623949 98 18342184349266926070 13073987 5 18343864398713378568 13533116 47 18411419531136736346 13540713 4 18263625312735912748 1361 4 18338236089317824159 13782708 43 18334859381412208791 13862211 1 18335701693630011105 13885169 86 9871748014385545239 13911852 28 18410855460629477641 14251740 57 18410853231441438818 14347332 77 18335983065094762679 15347591 1 18410010992455092244 15475509 35 18273208716444337048 17492 89 18337670811259383188 18393751 57 17909247419957931616 20028762 73 18343021116445059287 21130935 74 18340491153575153955 21682296 61 18408609132678045627 22311459 1 18264771149975791389 23522609 53 18050041906375812253 23559900 14 18263354794457852060 23569914 152 17543877172137724383 23569943 247 18335985260298753963 255183 451 18340776949119977518 34797466 226 16588027956584152717 3534868 343 18261969538529786676 4073 2 18121502611807301571 4340502 62 15625957468666738237 50009960 94 17897705614356674042 5104073 3 18131069299008352457 5718773 13 18408884001462512811 7970288 3 18337670918934655303 9831232 110 18338800005079490918 > 529.68 19.37 4.71 0.89 28.63 2.52 0.01 19.58 1.35 -7.34 -0.25 -0.38 0.12 0.19 > 1117.117 > 299.6 > 2 5 10 $$$$