12005914 -OEChem-04192411253D 40 43 0 1 0 0 0 0 0999 V2000 0.8138 1.0220 0.0079 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -2.0383 0.0114 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 2.8602 -0.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -3.3431 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.3523 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -3.2966 -1.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 0.3627 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 2.0241 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3194 0.7707 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 2.2956 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.4898 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -0.2474 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.0259 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 3.2437 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -1.2424 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.6897 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -2.6671 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -0.8979 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 0.4734 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.7406 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 1.6761 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -0.7928 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 1.6316 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2295 0.4121 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 1.8391 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 0.9239 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 0.6146 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 3.0305 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 2.7248 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -1.3039 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -0.8039 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 3.4671 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 3.0745 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 4.1273 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -2.3695 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -2.7843 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -4.2976 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 -1.7412 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 2.5586 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3163 0.3940 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 12005914 > 0.6 > 2 74 67 18 73 9 64 6 62 63 11 5 13 68 4 70 60 17 7 71 8 30 69 12 39 72 42 10 65 66 3 32 38 27 50 52 1 58 61 59 51 46 41 37 54 33 55 40 43 24 53 36 44 47 25 57 45 20 56 35 28 19 49 48 21 26 14 16 31 29 34 15 22 23 > 27 1 -0.08 10 0.18 11 0.18 12 -0.18 13 -0.14 15 -0.09 16 0.12 17 0.72 18 0.46 19 0.23 2 -0.08 20 0.04 21 0.19 22 -0.15 23 -0.15 24 -0.15 3 -0.19 35 0.4 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.8 7 -0.57 > 3.8 > 8 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 18 cation 5 1 12 13 15 16 rings 5 2 7 18 19 20 rings 6 19 20 21 22 23 24 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 00B7321A00000002 > 51.4379 > 40.726 > 10 15 18114746039507936241 10411042 1 17905889176660689506 10595046 47 18413105070225989855 10906281 52 18041294247783313796 12107183 9 17690561888553739889 12236239 1 18060137639542440287 12293681 160 17845945151217451120 12730499 353 18336274499800322914 12788726 201 17417818279739984825 13631057 29 17985263221580048959 13785724 45 17691969263079479946 14341114 176 18408046225436972269 14466204 15 18411694422446092824 14528608 73 18412545439744270316 14790565 3 18337674247465705420 15196674 1 18410575101874843461 15927050 60 18265613363958011146 15961568 22 18260550034563305949 16992752 21 17543915599432927018 17492 89 18340769235290947191 17844677 252 18268155258192920715 17980427 23 17460034204560232470 1813 80 16805611326158901263 18335252 98 18337113458450455331 18608769 82 18265337382006562963 19611394 137 17824837877943151611 19784866 9 18411416220133585122 20157964 124 18410571752406812807 20554085 129 17917417783810330328 20645477 70 18342459188419294414 20739085 24 18113336419079154236 21033648 29 18127121103678263912 21315764 268 18189330161512090365 21421861 104 17896590696670047090 21859007 373 17170096059602576381 22393880 68 18342182189077892750 23559900 14 18199467671056902215 239999 70 18272657809906651022 245318 6 17316777765126017308 3004659 81 18337955567406784018 335352 9 18410576206804733766 3411729 13 18408884036402357082 34797466 226 17988935491062295917 34934 24 18412822499458034543 3545911 37 18410576184628367851 38695281 34 18273497892545991766 4073 2 18113903817874830843 4214541 1 18410573977078676113 474 4 18041282165860825620 5104073 3 18262244318279164899 543358 83 18340208479569337850 59755656 215 18408606942007114070 633830 44 18412259575849248558 67856867 119 18409724032709530114 77188 2 17905606602135180902 7808743 9 18267300013923652674 8272917 22 18412265017303864814 9709674 26 18410860936707985991 9981440 41 18262238957500817354 > 473.52 14.53 3.55 0.7 7.34 0.97 -0.02 -9.19 0.1 -3.3 -0.12 -0.24 0.26 -0.03 > 1018.373 > 264.4 > 2 5 10 $$$$