40485375 -OEChem-04262421533D 42 44 0 0 0 0 0 0 0999 V2000 -2.7658 0.7106 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 2.1780 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 -1.3134 0.1717 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8183 -2.4245 0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.9620 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -1.4504 1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.6870 -0.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 1.6083 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.9413 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.2091 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 2.6025 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 3.9299 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 3.2688 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -2.4053 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.0125 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.1417 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 4.2631 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.2065 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.1271 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 4.9933 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -3.7269 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -2.9699 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.0895 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -4.6719 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -4.2943 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.4002 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 2.3456 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 3.6132 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 0.0117 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 5.2940 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 -1.7423 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -0.6378 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -0.8802 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 5.0891 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 4.7610 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 5.9620 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -4.0290 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -2.6896 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 0.5544 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 0.4080 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -5.7023 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -5.0309 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M CHG 1 3 -1 M END > 40485375 > 0.8 > 1 73 71 17 20 21 31 41 72 80 38 25 5 61 48 29 49 4 3 45 13 64 19 28 67 12 57 51 77 76 32 18 14 27 47 65 22 2 68 75 34 24 70 56 30 15 23 53 78 36 55 40 33 35 74 43 50 44 66 39 42 62 46 79 37 9 16 8 52 11 59 63 60 6 54 69 26 7 58 10 > 35 1 -0.57 10 0.36 11 -0.15 12 -0.14 13 -0.15 14 0.12 15 0.18 16 0.63 17 -0.15 18 0.06 19 0.57 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 0.91 27 0.15 28 0.15 29 0.37 3 -0.9 30 0.15 31 0.37 37 0.15 38 0.15 4 -0.9 41 0.15 42 0.15 5 -0.55 6 -0.55 7 -0.63 8 0.09 9 0.12 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 3 3 4 26 anion 6 14 15 21 22 24 25 rings 6 6 7 10 14 15 16 rings 6 8 9 11 12 13 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 0269C1FF00000001 > 76.4705 > 55.908 > 10483366 6 18268125623219285551 10622 236 17411331422845086879 107951 10 17535199847186470264 11014199 57 18338515373802899198 11069576 57 17190648503973323190 11578080 2 17123945502515874825 12107183 9 18196668508570216619 12553582 1 18121501525138137172 13004483 165 18338513153019555041 13009979 54 17482296076522662601 13785724 45 18195826277703922671 138480 1 16105290271174858998 14114206 34 17530958107826370706 14844126 61 18335696101371387866 15042514 8 18409731768130109857 15230672 131 17905051344832482838 15927050 60 17692808191031338813 15961568 22 15960320753721988634 16719943 64 17906446637428920582 16728300 4 17751637641799545523 20028762 73 18341892945186345173 20775438 99 17477716568054896541 21133410 171 17398329530765033802 21133410 52 17046808203548996326 21133410 58 17834656563598135519 21421861 104 17333116594093149147 2255824 54 17041764759927230717 22849339 104 18195823885875669900 23598288 3 18260558800791568420 23728640 28 18265889164264019768 3298306 158 17546730352781363518 3383291 50 18266166245452101001 4409770 3 18336261241431413485 484985 159 18335125467548030590 508706 21 18271812268316930774 5265222 85 17978517438691848172 5309563 4 18265613376204570494 532947 4 17331961621114511964 5385378 56 17332525674759568577 56633871 153 18341621467912356811 613672 6 17978481425021942098 6669772 16 17691121539909325053 6898599 12 18334864870908577580 7097593 13 17982464985502532003 9981440 41 17976823082060842921 > 496.65 8.79 7.64 1.16 19.9 3.76 0.22 -10.45 1.77 -6.84 -2.51 -1.2 -0.52 -0.77 > 1076.803 > 268.4 > 2 5 10 $$$$