25423689 -OEChem-05042415373D 52 54 0 0 0 0 0 0 0999 V2000 -1.6767 -4.0048 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 0.4763 1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 -0.7019 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 0.9367 0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.8644 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -1.2980 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 2.1702 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 3.2683 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.2136 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 0.1179 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.7041 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 3.8528 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.2586 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 4.7245 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 4.8729 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.0525 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -3.6420 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 5.3088 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -0.2139 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 0.3204 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.2507 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 1.1020 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.6031 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -0.4545 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -4.7276 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -1.5041 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 0.8486 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -5.8282 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -5.3366 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 0.4173 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 2.2106 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 2.2902 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 0.4949 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 3.2606 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 3.5207 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 -2.0974 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -2.2095 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 5.0640 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 5.3276 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 6.1030 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 1.3540 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -2.0957 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 2.1235 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -1.6385 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -2.5204 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 1.7096 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -4.7340 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -6.8517 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -5.7809 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4162 0.0380 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3754 1.1354 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1543 0.8857 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 25 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 25423689 > 1 > 1 41 37 34 23 38 13 31 12 25 20 8 36 18 27 44 33 32 35 42 45 28 15 22 40 39 4 30 16 6 19 43 2 17 26 3 9 21 11 7 5 10 29 14 24 > 47 1 -0.28 10 0.62 11 -0.15 12 -0.15 13 -0.11 14 -0.15 15 -0.15 16 0.03 17 0.09 18 -0.15 19 0.62 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.14 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.36 30 0.28 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.54 7 0.44 8 -0.14 9 0.12 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 17 25 28 29 rings 6 16 21 22 24 26 27 rings 6 8 11 12 14 15 18 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 4 > 0183EF4900000001 > 84.4039 > 45.674 > 100830 39 18335984148039165476 10290309 65 18123193402871132698 10319688 140 16897363711951100751 10319688 45 18338796826824569658 10411042 1 18122906701030797891 10816530 145 18272381887874255321 10940486 97 18334019384878553492 11014199 57 18266177425389310692 11756154 67 18339365287679961171 11763715 3 18118418464516587790 12107183 9 17973996251189556378 12788726 201 18261383464461224963 12988421 55 18055926389680513393 13690498 29 18338236071873912266 13911987 19 18263627495470310461 14508225 48 18196360649440354495 14790565 3 17906170655314500442 15297060 5 18125721184283352088 15400415 2 18051129190716791760 15439362 3 17112971860040937693 15773216 30 16967171700855834399 15876981 60 18261960759584101740 16628084 112 18339350865338790503 20101258 96 18193843862723206051 20771845 165 18195255424989162254 20775438 99 17333040668051220517 21033648 144 18272366503823698064 21796203 349 17612913629944670419 22956985 138 17618499221843047041 23559900 14 17765143261394527347 25019877 29 17845950545964834693 255183 313 18270139958544229955 3504750 166 18335691729448328778 4409770 3 18408881807224562097 550186 7 18342742888325773268 6700243 42 17840627904178794652 7399639 24 18050306773509320881 9981440 41 18121496848214352833 > 583.95 14.47 9.19 1 43.74 2.22 0.03 3.4 1.41 -18.45 2.61 -0.81 -0.85 -0.32 > 1252.577 > 320.6 > 2 5 10 $$$$