@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4024 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.3132 0.0889 3.7386 S.3 1 noname -0.0500 2 S2 2.1771 -0.1280 1.6847 S.3 1 noname -0.0500 3 C1 3.5461 1.2969 3.8927 C.2 1 noname -0.0142 4 C2 0.5841 0.4530 1.3268 C.2 1 noname -0.0142 5 N1 4.8520 0.9870 4.0137 N.3 1 noname -0.0005 6 C3 3.3751 2.6869 3.8818 C.2 1 noname 0.0306 7 N2 -0.5398 -0.1418 1.7779 N.3 1 noname -0.0005 8 C4 0.2641 1.6060 0.5969 C.2 1 noname 0.0306 9 C5 5.5539 2.1330 4.0758 C.2 1 noname -0.0671 10 C6 5.3549 -0.3448 4.0508 C.3 1 noname -0.0532 11 C7 4.6680 3.2079 3.9909 C.2 1 noname -0.0054 12 C8 2.1630 3.4069 3.7779 C.2 1 noname 0.1008 13 C9 -1.5928 0.5821 1.3620 C.2 1 noname -0.0671 14 C10 -0.6109 -1.3247 2.5659 C.3 1 noname -0.0532 15 C11 -1.1319 1.6721 0.6250 C.2 1 noname -0.0054 16 C12 1.1620 2.5341 0.0199 C.2 1 noname 0.1008 17 C13 6.9389 2.3471 4.1928 C.2 1 noname -0.0414 18 C14 5.1449 4.5329 4.0119 C.2 1 noname -0.0348 19 O1 2.1980 4.6600 3.7789 O.2 1 noname -0.2737 20 N3 0.9700 2.7590 3.7079 N.3 1 noname -0.1376 21 C15 -2.9648 0.3832 1.5900 C.2 1 noname -0.0414 22 C16 -2.0419 2.6082 0.0950 C.2 1 noname -0.0348 23 O2 0.7010 3.5631 -0.5239 O.2 1 noname -0.2737 24 N4 2.5069 2.3371 0.1010 N.3 1 noname -0.1376 25 C17 7.4208 3.6691 4.2149 C.2 1 noname -0.0531 26 C18 6.5337 4.7639 4.1220 C.2 1 noname -0.0494 27 C19 -0.2629 3.3261 3.6180 C.2 1 noname -0.0222 28 C20 -3.8779 1.3162 1.0651 C.2 1 noname -0.0531 29 C21 -3.4239 2.4312 0.3231 C.2 1 noname -0.0494 30 C22 3.5058 3.1652 -0.3128 C.2 1 noname -0.0222 31 C23 7.0697 6.1329 4.1370 C.3 1 noname -0.0013 32 C24 -0.5370 4.4791 2.8470 C.2 1 noname -0.0361 33 C25 -1.3260 2.6821 4.2810 C.2 1 noname -0.0361 34 C26 -4.3739 3.4232 -0.2017 C.3 1 noname -0.0013 35 C27 3.4037 4.0802 -1.3857 C.2 1 noname -0.0361 36 C28 4.7307 3.0662 0.3761 C.2 1 noname -0.0361 37 C29 -1.8430 4.9912 2.7681 C.2 1 noname -0.0544 38 C30 -2.6340 3.1922 4.2011 C.2 1 noname -0.0544 39 C31 4.4917 4.8992 -1.7336 C.2 1 noname -0.0544 40 C32 5.8196 3.8853 0.0332 C.2 1 noname -0.0544 41 C33 -2.8920 4.3492 3.4481 C.2 1 noname -0.0620 42 C34 5.6986 4.8063 -1.0206 C.2 1 noname -0.0620 43 H1 5.0869 -0.8608 3.1279 H 1 noname 0.0436 44 H2 4.9169 -0.8767 4.8958 H 1 noname 0.0436 45 H3 6.4398 -0.3627 4.1558 H 1 noname 0.0436 46 H4 -1.2090 -2.0747 2.0461 H 1 noname 0.0436 47 H5 -1.0789 -1.0977 3.5250 H 1 noname 0.0436 48 H6 0.3809 -1.7406 2.7510 H 1 noname 0.0436 49 H7 7.5868 1.5622 4.2569 H 1 noname 0.0642 50 H8 4.5018 5.3209 3.9420 H 1 noname 0.0632 51 H9 0.9919 1.7941 3.7700 H 1 noname 0.1374 52 H10 -3.2929 -0.4156 2.1331 H 1 noname 0.0642 53 H11 -1.7110 3.4152 -0.4338 H 1 noname 0.0632 54 H12 2.7938 1.5362 0.5590 H 1 noname 0.1374 55 H13 8.4247 3.8352 4.2979 H 1 noname 0.0626 56 H14 -4.8759 1.1873 1.2302 H 1 noname 0.0626 57 H15 6.2697 6.8710 4.0541 H 1 noname 0.0279 58 H16 7.6086 6.3050 5.0701 H 1 noname 0.0279 59 H17 7.7556 6.2660 3.2991 H 1 noname 0.0279 60 H18 0.2108 4.9412 2.3301 H 1 noname 0.0639 61 H19 -1.1510 1.8352 4.8240 H 1 noname 0.0639 62 H20 -5.4020 3.1553 0.0462 H 1 noname 0.0279 63 H21 -4.1540 4.4013 0.2282 H 1 noname 0.0279 64 H22 -4.2800 3.4803 -1.2876 H 1 noname 0.0279 65 H23 2.5397 4.1533 -1.9236 H 1 noname 0.0639 66 H24 4.8316 2.3963 1.1402 H 1 noname 0.0639 67 H25 -2.0310 5.8242 2.2102 H 1 noname 0.0623 68 H26 -3.3960 2.7182 4.6861 H 1 noname 0.0623 69 H27 4.4056 5.5613 -2.5056 H 1 noname 0.0623 70 H28 6.6955 3.8113 0.5502 H 1 noname 0.0623 71 H29 -3.8410 4.7183 3.3872 H 1 noname 0.0622 72 H30 6.4885 5.4023 -1.2705 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 50 1 36 20 27 1 37 20 51 1 38 21 28 2 39 21 52 1 40 22 29 2 41 22 53 1 42 24 30 1 43 24 54 1 44 25 26 1 45 25 55 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 56 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 57 1 55 31 58 1 56 31 59 1 57 32 37 1 58 32 60 1 59 33 38 2 60 33 61 1 61 34 62 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 36 40 2 67 36 66 1 68 37 41 2 69 37 67 1 70 38 41 1 71 38 68 1 72 39 42 2 73 39 69 1 74 40 42 1 75 40 70 1 76 41 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1