70789361 -OEChem-05052407103D 54 58 0 0 0 0 0 0 0999 V2000 0.8753 -1.6832 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -1.3082 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.2915 -0.2944 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 0.9536 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3927 0.4597 0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -1.2134 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 -2.4412 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -0.1440 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 1.0255 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -2.4426 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -0.0427 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 2.2480 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 1.1174 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 3.2865 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 2.0639 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 -1.0970 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -3.6443 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 3.1944 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -3.6627 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 0.0236 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 2.3254 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -4.8501 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -4.8589 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 4.5069 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 0.6454 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 0.8524 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4944 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 1.1634 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.1835 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 1.7485 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 1.7769 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6004 0.9660 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 0.9160 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 0.3100 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 2.0099 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -3.6764 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 3.9938 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -3.6963 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.1275 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9065 3.1826 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9352 2.4105 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 1.4302 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -5.7775 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -5.7951 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4323 4.2438 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 5.0210 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0452 5.2238 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.2623 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -1.1417 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 1.8125 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.6081 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 2.2378 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4420 2.3075 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 0.7231 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 70789361 > 0.8 > 2 17 24 21 14 13 15 12 16 5 19 22 20 6 18 4 8 10 23 11 7 1 9 3 > 46 1 -0.57 10 0.31 11 -0.15 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.12 21 0.14 22 -0.15 23 -0.15 24 0.14 25 -0.02 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 -0.3 31 -0.15 32 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 0.59 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.09 8 0.31 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 5 4 5 30 31 32 rings 6 2 6 7 8 10 11 rings 6 20 25 26 27 28 29 rings 6 7 10 17 19 22 23 rings 6 9 12 13 14 15 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043828F100000002 > 110.2907 > 45.705 > 10 15 18041284283607250689 10165383 225 18343587322573924305 10190206 1 18341320168226035639 10369192 42 18411141290945918757 10411042 1 17834675277376876215 11103572 95 18341604890673048290 11135609 201 18271251500481098385 11297750 10 17699279181795410323 11443803 9 18333728010133762667 11475781 23 18273221876831124708 12107183 9 18190730947995407266 12522641 68 18201715120622443071 12788726 201 18263914613697061363 12895836 83 18411136909852274089 12895837 130 18261681453602986216 13248334 5 17762618391913346611 13383668 90 17059771247977386215 13911987 19 18269265782433998065 14040222 383 18412259554200559609 14294032 229 18412546526904077539 14790565 3 18411420571299536961 15021287 119 17022901281038279212 15152005 290 18338232670338922101 15183329 4 17386554904214157202 15198563 99 18198046183897252303 15230672 131 18410572843566675282 15297060 5 18343865493708122896 15328684 2 18042383851617923240 15419008 42 18059586758927371150 15419008 91 17845644976485954928 15439362 3 18268149751823918542 15448158 71 18040997289465488197 1577012 14 18187644735294597088 15803439 3 16845281710036755349 15876981 60 18189898797506203668 15890870 6 18339641140724349017 16126227 98 18412267216348277905 16990350 14 17836649621553900593 16992828 155 17894899707562986765 19302320 297 17967545579430452660 20505436 4 18187362103964531746 21033648 29 18337966592513512621 21133410 127 17899978223118343885 21133410 52 18197777912093172591 21756936 100 18412542115829862975 23081809 10 17822851005140497102 23516275 100 17462836580907894821 23522609 53 17749685086096907876 23523766 6 17262993062800743383 23523787 8 15482090671645769013 23523788 1 12396585065891364081 24771750 20 18129381497537216895 249057 25 17896601876770176774 25019877 29 18341901775459258391 25025965 108 11026075840945275320 25269216 80 16988543716504395677 255183 313 18259987059019019669 3552219 110 17605844844426172759 3610482 184 17751381653553986084 4403749 210 18335136471676287965 44880568 143 18268155426303885020 5028188 123 18337117865476934468 5219985 13 18337954476816913285 57527295 17 17203320084079565319 57634706 229 18058746727495386657 6009941 240 18201722864790868164 6327066 14 18336260138052190333 6376802 90 18343029904022071710 6669772 16 18199474272869938847 6698420 124 17987537921889688395 6700243 42 17695386884541585270 7808743 9 18409728456857861849 9831232 110 18271536339055563958 9896288 288 18334862770210978075 > 632.75 22.18 5.84 1.11 43.21 5.52 -0.13 -27.81 -2.4 -13.7 1.36 -0.02 -0.35 -1.55 > 1420.923 > 334.4 > 2 5 10 $$$$