54642462 -OEChem-04262400183D 62 65 0 1 0 0 0 0 0999 V2000 -7.4812 -2.3061 -1.7067 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.7852 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 4.2951 -1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 1.7324 0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 -2.7420 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.1258 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 0.2931 -0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -0.3648 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -0.9037 -1.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -1.5032 -0.8631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 2.3571 0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5242 1.7808 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7301 2.2751 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.6561 -0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5043 1.3691 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 0.8048 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 4.1218 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 1.2319 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 0.9045 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 0.4929 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -0.6611 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -0.9692 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1821 -0.9499 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 -2.2551 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -0.2788 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 -1.7739 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7078 -0.4051 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -2.8509 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -0.8745 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4968 -2.1605 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2875 -2.0533 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0234 -0.6845 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8133 -1.5086 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7603 -1.9805 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 3.1570 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 2.7798 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 3.2794 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.9117 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 2.4390 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 0.3337 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.4075 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -0.1998 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 0.7332 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 4.7744 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 4.4330 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 0.3653 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 1.2246 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 2.2227 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 5.2333 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 1.4011 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -0.9287 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -2.8038 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 0.7180 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 0.2316 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5906 -3.8528 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0731 -0.2835 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9022 -2.6953 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4323 -0.2628 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8374 -1.7267 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 -2.5954 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5332 -1.7712 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9829 -1.0696 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642462 > 1.2 > 1 32 55 88 78 79 20 44 31 75 33 71 38 51 35 21 15 25 45 5 28 68 83 23 80 76 52 13 74 46 67 19 30 73 82 41 66 62 9 11 69 59 22 85 14 40 39 36 17 58 34 81 4 49 53 42 50 77 54 27 61 86 18 3 24 72 87 57 12 16 47 43 56 63 65 48 6 60 64 26 10 2 37 29 8 84 70 7 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C71E00000001 > 85.97 > 55.881 > 10411042 1 18408041801610861692 10625338 86 12895076188999750011 10930396 42 14620793791456731219 11135609 201 10591766454375659793 11409948 8 18200861939245466018 11411753 29 18260541234465720069 11421887 45 8574131806135439982 11456790 92 17703799149980775003 11607047 74 18043255845975575460 11672396 167 18340764953751774839 11761917 87 18261125101494532603 12047536 79 14332304964967363885 12144603 126 17846220020370922912 12522641 68 10809353230366896584 12539745 222 18130227060222102289 13150687 139 11386363717014107120 13248334 5 18050004686231741444 13383665 225 14707471557513183167 14359421 15 17822006480514391770 14565420 104 10952058844324524612 15152005 77 18202279165286460671 15198563 99 16660917799030259853 15219723 13 18408328805592526483 15419008 145 17775011159495042857 15538507 64 17702681935295098937 15685185 35 9583514313986928385 16067689 68 17988371373394656913 1754911 235 11746937590017179363 19301679 30 17417545613619904052 19841028 212 18342457062842908834 20105231 36 18040722498254520811 2026 5 18337107873933011674 20771845 65 18341896316161049592 21130935 74 18127128804891637627 21344244 181 18187366557919288858 21792965 96 17676487182711361389 22899556 105 17969218946091454722 23523788 1 17560247925296478100 23569917 315 18126287430059459214 23569943 247 18341895186895497363 24771293 8 10735871768543164433 25242607 90 18342166778772040914 255183 451 18260830422918669316 2851757 41 18341616971909883454 306946 40 13254804495861616675 3918712 181 9583520901680959063 3986486 107 14996281401334607798 406291 66 18411981355771977987 439807 62 18413109476567114358 44389302 135 17846780681191665614 5372103 7 9439404631262431206 54039377 194 18408887330019488588 54728670 133 16343143494249044705 5719381 82 18335138678898938666 57527295 17 17241319149705621680 6691757 9 15267046039532159661 9980921 7 10663813062762678643 > 644.05 37.73 4.04 1.3 0.12 3.04 -0.15 -48.47 -6.21 -4.51 1.53 1.64 0.42 -0.11 > 1372.81 > 357.6 > 2 5 10 $$$$