6454902 -OEChem-04242420553D 45 46 0 1 0 0 0 0 0999 V2000 2.2339 -0.8594 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 1.0409 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 0.5607 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -2.5565 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 2.7482 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 2.3699 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.0966 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -1.8873 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 0.8353 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.7279 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -3.4362 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.2249 0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8633 -1.3158 -0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5557 1.5569 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0251 1.3517 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7064 0.3799 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5139 -0.0283 0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2722 -0.9701 0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5708 -1.1092 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6546 0.4586 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 -0.4895 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 1.4492 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9578 -2.5055 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -0.1570 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -1.4460 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.6988 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 1.4595 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 0.3709 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -0.1975 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -1.1137 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -1.0958 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.5043 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.5109 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.4529 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 1.5645 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -2.5905 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -2.7784 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -2.4487 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 2.8400 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 3.2273 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 0.6243 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -2.7843 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 0.7945 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 2.6018 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -3.3939 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 6454902 > 0.8 > 1 51 50 56 66 36 14 37 5 48 39 68 7 54 10 58 45 38 3 20 41 34 32 47 62 21 23 15 64 67 59 8 33 43 19 69 30 25 60 4 11 9 61 2 44 29 63 18 28 40 31 42 65 49 53 12 22 52 17 55 46 6 13 24 57 27 35 26 16 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 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 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 19 rings 6 2 12 13 18 20 22 rings > 23 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 00627E7600000001 > 61.8453 > 106.723 > 10595046 47 18341332275158288285 10616163 171 18267026243913166286 11405975 8 18340489958766857595 12107183 9 17908146477645979601 13073987 5 18412548730095485395 13167823 11 18411980252134240015 13533116 47 18343864394486489083 13583140 156 17846486071576267520 13675066 3 18130783447454061636 14341114 176 18411144627660636741 14866123 147 16972806113784732466 15196674 1 18411139138824060959 15250474 111 18270952552897237703 15256400 18 18338517439302009717 15442244 35 18339082579620186684 17349148 13 17703230615862830429 17492 89 18411140233830432935 17844677 252 18340214002891856217 1813 80 16950287286423468564 20645477 56 18334859411614201373 20645477 70 18408321090590961158 21065198 57 18410576162784272861 21065199 12 18409731772187531409 21421861 104 17823971243874379282 21859007 373 17605538969497466205 23402539 116 18411695513615049605 23559900 14 18412825772418033058 239999 70 18202291295022754998 245318 6 16738345653014792468 3004659 81 18334859394502923346 3421961 26 18339641119259678726 3545911 37 18411422821129397980 4073 2 18187653543127997779 4214541 1 18410293605776691765 5104073 3 18409733954315794163 542803 24 17561370590591850593 543358 83 18411143502563704642 67856867 119 18264205996688206044 77779 3 18410576180022229213 8272917 22 18411985762983300430 9709674 26 18408610279039051451 9981440 41 17396988327898946569 9995097 60 18339922623562188631 > 408.77 12.96 3.06 0.75 6 0.7 0.11 -0.5 1.38 -1.57 -0.31 -0.38 0 0.08 > 835.713 > 231 > 2 5 10 $$$$