442658 -OEChem-12282200183D 68 72 0 1 0 0 0 0 0999 V2000 4.2026 0.2986 -1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -1.8672 -1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.4181 2.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -1.2320 2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -0.3652 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -2.4969 2.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -3.7396 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 0.4504 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -1.6880 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -2.4283 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 3.0270 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 0.9041 -3.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 4.1112 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2813 0.6812 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 0.7291 0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2499 -0.1456 1.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7790 -0.2056 1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2764 -0.5298 -0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6250 0.3932 -1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5461 -1.9338 -0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1822 0.6773 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.2700 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1460 -0.6018 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -3.5353 0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5386 -0.5456 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -3.4461 -0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4365 1.8495 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.5683 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -3.0892 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 0.0183 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.7888 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 3.0072 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 1.5957 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 2.8269 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 1.3564 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 1.3982 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 1.0865 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 1.1717 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 0.8599 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 0.9025 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.7609 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -1.1763 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 0.7342 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -1.5801 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 1.4392 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -2.7354 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -1.4755 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -4.4099 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -4.3888 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -3.8842 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -2.9304 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -0.9996 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 0.0986 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 0.3196 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2138 -1.2522 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 0.5652 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -2.7611 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -2.9871 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.4785 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -2.3966 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 3.7637 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 3.7072 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 0.8266 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 1.6051 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 1.0481 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 1.2055 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 0.6505 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6333 0.5111 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 24 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 30 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 M END > 442658 > 1 > 1 17 9 10 8 12 16 14 5 2 4 11 13 15 7 6 3 > 55 1 -0.56 10 -0.68 11 -0.53 12 -0.68 13 -0.57 14 -0.53 15 0.42 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.42 21 -0.14 22 0.28 23 -0.14 24 0.28 25 0.08 26 0.28 27 0.08 28 0.08 29 0.28 3 -0.68 30 0.28 31 0.09 32 0.47 33 0.05 34 -0.14 35 0.03 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 59 0.45 6 -0.68 60 0.4 61 0.45 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.68 8 -0.16 9 -0.53 > 6.4 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 15 16 17 18 19 rings 6 2 20 22 24 26 29 rings 6 21 23 25 27 28 31 rings 6 35 36 37 38 39 40 rings 6 8 28 31 32 33 34 rings > 40 > 9 > 0 > 0 > 0 > 0 > 1 > 57 > 0006C12200000001 > 131.6747 > 132.038 > 10050765 1 18196086870338266697 10119406 146 18268438936425337206 102385 1 17907575084130167409 1100329 8 18411131476687151953 11578080 2 16986572394369383787 11991303 11 18186804703567876759 12133447 93 17986965063827354661 12788726 201 18261964058725866738 13140716 1 18340480187927749680 13540713 4 18126006202771001440 13617811 41 18410580548294769684 13692114 37 18058999688395546591 13692115 27 18123478429965944163 13911987 19 18334574599806884125 14117953 113 18342172251061984389 14294032 229 18338238146148184372 14674994 50 16773226418143859543 14866123 147 18337100246482368987 15131766 46 16300098898511500812 15320294 125 18115853149745514906 15328829 1 17894631427463766752 15361156 5 17846212306551812652 15849732 13 17603307033353220756 16112460 7 18200878357898038491 16728300 4 17536008001128564795 19311894 1 18340475786024036319 19319366 153 18113617841872912946 21033648 29 17488440019171954442 21133410 90 16916500480251487771 21781051 124 18335431183472497467 21814621 53 15626224581056188377 22311459 1 18412544284699105208 23559900 14 18272650194750566096 23569943 247 17200813093956518542 23576562 1 18188779473390184605 24893992 56 18409726288817151769 25269216 80 18044116729072296158 283562 15 18197780999172592017 3178227 256 18336554854798125145 335352 9 18412824698439007909 3383291 50 18060135470953676111 404807 14 14904281835917531764 4058900 60 18189899700177725069 4258327 124 17677071112661475980 484989 97 18264489654409902443 5171179 24 18055349407952897665 5486654 2 18410295783525661861 563151 248 17131825474264951301 58260988 647 15984276110419823388 59755656 215 18343019952112659589 59755656 520 17748823025450861059 6086070 43 17560793360051940922 6669772 16 18339644426115887455 9896288 288 18057608664458108545 > 741.01 17.24 4.01 1.91 4.7 1.96 0.63 -2.95 2.56 -4.83 -0.4 2.86 0.58 -0.46 > 1629.309 > 393.6 > 2 5 10 $$$$