60194006 -OEChem-05251322073D 70 75 0 1 0 0 0 0 0999 V2000 -6.8563 2.1783 0.8792 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -3.9801 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -0.9477 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 6.0633 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -2.0084 -0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.3979 -1.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 1.3070 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -0.1454 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -1.5263 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 0.7663 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 0.4283 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -0.3312 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -1.1537 -0.2585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5827 0.2697 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -1.0558 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.3479 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 -3.7036 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.1729 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -3.2557 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -4.0637 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -5.1527 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 2.4788 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 -1.4007 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 -5.1537 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 -1.0762 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.2230 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 3.7726 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -0.7379 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 4.5218 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 4.7914 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 0.5897 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 -1.7522 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 0.9032 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 -1.4388 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0965 -0.1111 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 6.2747 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -2.2876 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -1.4346 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.6506 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 0.4438 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 1.4711 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -0.8733 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -1.3678 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -1.3560 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -1.0450 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -2.1097 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 0.1720 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -3.0038 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 1.2234 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -4.4707 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -5.2803 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -5.8763 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -3.3024 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -0.8639 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 -2.4613 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 -4.8084 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 -6.0915 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.1620 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -0.7489 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 3.0427 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 3.9147 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 5.3220 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -1.1120 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 1.3905 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 -2.7907 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 -2.2283 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8675 0.1332 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 7.3408 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 6.0499 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 5.7291 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 63 1 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 44 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60194006 > 1 > 1 5 46 14 22 36 17 38 35 64 56 57 74 19 37 29 27 55 73 53 47 62 51 61 34 4 3 13 15 42 39 50 67 8 12 33 30 32 26 28 58 44 11 69 49 40 7 25 65 6 66 59 72 63 16 70 31 20 52 18 43 2 60 48 10 45 54 71 23 41 24 68 9 21 > 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 17 0.05 19 0.58 2 -0.57 22 -0.15 23 0.28 25 0.41 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.28 4 -0.36 49 0.27 5 -0.66 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 8 0.18 9 0.3 > 8.4 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 17 20 21 24 rings 5 7 10 14 18 22 rings 6 18 22 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CD600000001 > 94.1289 > 66.149 > 10074138 170 17040327144078570522 10258939 38 16298386829863056998 10675989 125 18270965777033035016 10985338 8 17203343220978776429 11136131 41 18338790221212822385 11399510 152 18190481492547924017 12107183 9 18196655099771436867 12788726 201 17906177248347691406 12988421 55 17977644730911656381 131258 38 18187364272790659544 13140716 1 18120924260327919134 13540713 5 17539424133203439414 13782708 43 17604147013472898627 13955234 65 18337106864509676003 14400156 188 18335151894260568579 14415360 78 18120669173735958356 14790565 3 17837772596894313693 14849402 71 18339650052058548604 15347590 135 18116140100800221450 15439362 3 18126571360749582500 15475509 84 18121780517644960237 15878777 1 15300574924987107150 15927050 60 18053384593754298566 16758388 162 18191871124863905441 16992752 21 18050012095740962462 17980427 26 18268696384853230294 18393751 57 17831579048416485377 19301679 30 17762616188073241707 19302320 297 18056216678832923129 19319366 153 18126561447816603633 21796203 349 18337959978307139579 23845131 108 17831571342443257546 24771293 8 17987502862562358600 24941158 1 18262535778638250611 3178227 256 18335703866709409090 3552219 110 17899426290177717750 376196 1 17484802958844720740 4058900 60 18122630710442312185 4144715 1 18337122267195965625 4353968 344 9436361244236237424 4408954 87 17474127860728697955 4516262 110 18054501685074088045 57634706 229 17691132955553063576 6058803 2 18058151990616037031 6086070 43 18268409271454670743 6697151 62 18192969562216802071 6703917 75 17829625202567478244 79837 15 17545315745252050065 86090 222 17312828165109280435 9896288 288 17329980301215157058 > 701.04 13.89 8.64 1.56 32.9 6.41 0.4 -2.63 -5.43 -19.06 -5.88 0.4 -0.77 -0.48 > 1530.264 > 384.8 > 2 5 10 $$$$