56642938 -OEChem-04192420433D 39 41 0 0 0 0 0 0 0999 V2000 -8.7386 0.7733 0.2244 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.4518 -0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 2.0326 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.6888 -0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -0.0029 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.5780 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -0.6727 -0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.1670 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -1.4405 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 -1.1536 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -3.4673 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -2.7407 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 0.6861 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -3.7541 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.8643 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 1.8632 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 -0.4613 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.6557 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 1.2835 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.2225 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6585 1.8928 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -0.4318 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4034 0.7453 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 1.6812 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 2.7427 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 2.9181 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.1336 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -4.2671 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 -2.9712 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7665 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.7145 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 2.7666 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -1.3894 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1615 2.8087 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3395 -1.3229 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -1.4195 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 1.2636 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 3.3091 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 3.5934 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 36 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 56642938 > 1 > 1 63 55 36 62 61 25 23 29 13 16 49 64 51 47 28 34 56 44 32 33 31 11 57 45 10 27 21 37 42 60 20 65 38 48 35 59 54 40 3 41 9 39 24 19 8 4 2 50 52 58 15 30 46 43 26 7 18 5 6 14 17 53 12 22 > 39 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 0.54 19 0.05 2 -0.23 20 0.81 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.01 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.37 7 -0.51 8 0.09 9 0.08 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 19 24 25 26 rings 6 13 16 17 21 22 23 rings 6 8 9 10 11 12 14 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 03604D7A00000001 > 64.7365 > 40.607 > 10 15 18040999553055320313 10391435 84 18040439911176685923 10411042 1 17834395615055829382 10595046 47 18341892957833291903 10673678 19 18342462538588639710 10838868 160 18343293786491036513 10939801 23 18341612646951591423 11135609 187 18412544318837434409 11273773 38 18263929998407013532 11273773 42 18271520987523181605 11374522 155 18189058757944545677 11761917 87 10591761043634927925 1200032 147 18261111898696395122 12107183 9 18262221284876289802 12592606 108 8935002568788894609 12821665 9 18341047510753918695 13248334 5 18266178336593362274 13540713 4 18264510497480956466 13540713 5 18268690840689760910 13955234 65 18116993286920597138 14114211 68 18341622516484879978 14142895 15 18411980287316612583 14168556 18 18337113496772890707 14257110 125 18410292532192883062 14294032 229 18198065987253195782 14461889 52 18187089472773895803 14537116 161 17060336293052005257 14565420 104 18260545619658451426 14849402 71 18263642862710684650 14931854 50 17775014500663146024 15152005 290 18338517568868687324 15152005 77 12108326188642741536 15188451 53 12324236165832883063 15198563 99 17480575384134349238 15475509 35 16154260586900395810 15685185 35 18266179628808351812 15890870 6 18409732902492456764 16126227 98 18339924929996686157 16992610 120 18189630487913114900 17844677 252 18196658385157680379 19427546 62 18409731742334796242 20691028 202 18193838378451590572 21521721 280 18339931429173982963 21585482 111 18335421201647826797 23389318 12 18343009018413210799 23522609 53 17702960123866628273 23569943 247 10447658989368869477 270888 7 18338797918352651356 2748736 6 18410004472884004324 3246875 12 18336829787906666931 3411729 13 18335419058796151746 34797466 226 17988648441698219455 3627633 1 16896801260361708678 3918712 181 18342170115983534728 4073 2 18334580153215649403 444735 82 18337112263969720021 445580 126 18412818084732294874 46194498 28 17916311537146696862 465052 167 7997972384150976762 5104073 3 18263085406025320355 5109719 28 18337401516720370529 5219985 13 18339078293828478990 5758199 1 18411984680509162309 59682541 35 18114187462764457145 59682541 52 16702032954836185908 6327066 14 18338518663926735004 7808743 9 18265329685356317066 9849439 229 18336547209471319270 > 494.35 23.16 3.95 0.87 25 2.19 0.07 -22.71 0.37 -7.09 0.1 -1.09 -0.27 -0.56 > 1077.322 > 268.5 > 2 5 10 $$$$