24633036 -OEChem-05052410553D 40 42 0 0 0 0 0 0 0999 V2000 2.2364 -1.9669 1.2117 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 0.8971 -0.0993 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 1.4221 -1.8700 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 2.6124 -0.0611 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 1.7942 -0.1031 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4064 1.2515 1.8451 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -0.8522 -2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 0.4314 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 0.1665 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -3.2725 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.0302 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -1.1538 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 0.4628 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.7878 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -0.7870 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -1.4863 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -0.6600 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 0.2631 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 -0.9135 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 0.2065 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -0.3267 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 1.3286 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -0.2718 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 0.9077 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 0.3726 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 0.9624 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -2.2158 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -1.4904 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 1.5602 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 1.6654 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 -2.3614 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 -0.9171 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 1.1899 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -0.8027 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 1.3662 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 1.4491 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 -1.8992 -3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -2.3370 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.7749 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4577 2.4805 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 27 3 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 M END > 24633036 > 0.8 > 3 12 22 41 51 48 10 37 42 50 40 26 30 52 38 47 34 13 28 49 25 20 36 7 8 9 43 32 17 14 39 31 2 46 21 29 53 11 44 18 33 6 23 15 16 45 24 4 35 19 27 1 5 > 36 1 -0.08 10 -0.56 11 0.23 12 0.04 13 -0.14 14 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.03 19 0.11 2 -0.34 20 -0.18 21 -0.15 22 1.16 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.49 28 0.28 29 0.96 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.36 8 -0.36 9 -0.57 > 6 > 7 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 11 12 15 rings 6 11 12 13 14 16 17 rings 6 18 21 23 24 25 26 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0177DECC00000003 > 82.3597 > 35.599 > 10 15 15936414468215773132 10411042 1 17682953290372397698 106641 1 17822300097969464609 10906281 52 18413395340800376766 12166972 35 7997671109808230079 12236239 1 18343015571805264475 12539765 74 18272940383820132575 13073987 5 14346063184215041001 13533116 47 18341607076225689962 14394314 77 18410295809211745201 14849402 71 18334862752883246281 15064981 194 18191605244343415532 15183329 4 16128662924827581730 1577012 14 18412258441450322254 20157964 124 18113337488573184778 21033648 144 18113891689098261302 21033648 29 16153699882760889879 21033650 10 17417268553979947850 21130935 74 16950845791650163331 21315764 119 16702029664089662980 21781055 127 17845658036980491714 220451 1 18131063822903638607 22224240 67 17821731620224633627 23081809 10 18341602716221889490 23522609 53 18272662228868965873 23559900 14 18268702986903688056 23576562 1 17845925360055876345 249057 3 17203885276095436441 25269216 80 17632010970150230839 2838139 119 18335133207358334860 3610482 184 18343867735686449550 397830 11 16588321517424702616 4073 2 17894638058297563427 4112364 45 16951141676226535646 4340502 62 16443348641464993314 445580 37 17203334381877838585 5104073 3 17967808410475539826 5758199 1 18408605859427461715 58902169 19 18272367599098238308 59682541 35 17313393335613001641 59755656 215 15985105184783281047 59755656 520 18334290968540592019 9953998 17 16732708251309485137 > 542.59 22.85 2.19 1.59 2.63 0.76 1.06 -15.66 1.28 0.9 -0.17 -2.11 0.41 -3.62 > 1174.803 > 301.7 > 2 5 10 $$$$