@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448091 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 4.7320 -22.6372 -3.6592 S 1 noname -0.0372 2 O1 3.7060 -22.9731 -2.4923 O.2 1 noname -0.1891 3 O2 5.6719 -23.7300 -4.3301 O.2 1 noname -0.1891 4 N1 5.7499 -21.4332 -3.0682 N.3 1 noname 0.0999 5 C1 3.7840 -21.8691 -4.9891 C.3 1 noname 0.0772 6 C2 6.6228 -21.6211 -2.0552 C.2 1 noname 0.0401 7 C3 2.9550 -20.6982 -4.4411 C.3 1 noname -0.0450 8 C4 4.7249 -21.3801 -6.0990 C.3 1 noname -0.0450 9 C5 7.4347 -20.5502 -1.6452 C.2 1 noname 0.0652 10 C6 6.7508 -22.8530 -1.3862 C.2 1 noname -0.0062 11 O3 7.3277 -19.3482 -2.2802 O.3 1 noname -0.2402 12 N2 8.3106 -20.7331 -0.6263 N.2 1 noname -0.2235 13 C7 7.6687 -23.0320 -0.3243 C.2 1 noname -0.0195 14 C8 8.1446 -18.2522 -1.8672 C.3 1 noname 0.0441 15 C9 8.4496 -21.9090 0.0307 C.2 1 noname 0.0004 16 C10 7.7996 -24.2809 0.3546 C.2 1 noname -0.0193 17 C11 8.1135 -24.3338 1.7346 C.2 1 noname 0.0163 18 C12 7.6196 -25.5078 -0.3292 C.2 1 noname -0.0101 19 C13 8.2425 -25.5647 2.4106 C.2 1 noname 0.0360 20 C14 7.7465 -26.7386 0.3347 C.2 1 noname 0.0020 21 C15 8.5525 -25.6746 3.7886 C.2 1 noname 0.1136 22 C16 8.0565 -26.7736 1.7037 C.2 1 noname 0.0479 23 O4 8.7284 -24.6307 4.4616 O.2 1 noname -0.2690 24 N3 8.6584 -26.9225 4.3736 N.3 1 noname -0.1067 25 N4 8.1724 -27.9385 2.3247 N.2 1 noname -0.2053 26 C17 8.4604 -28.0504 3.6037 C.2 1 noname -0.0199 27 C18 8.9543 -27.0405 5.6995 C.2 1 noname -0.0156 28 N5 8.5453 -29.2963 4.0987 N.3 1 noname -0.1109 29 C19 7.9203 -27.0845 6.6575 C.2 1 noname -0.0260 30 C20 10.2952 -27.1214 6.1256 C.2 1 noname -0.0260 31 C21 8.2243 -27.2084 8.0235 C.2 1 noname -0.0514 32 C22 10.5991 -27.2454 7.4915 C.2 1 noname -0.0514 33 C23 9.5641 -27.2884 8.4405 C.2 1 noname -0.0544 34 H1 5.7088 -20.5562 -3.4792 H 1 noname 0.1504 35 H2 3.1070 -22.6161 -5.4041 H 1 noname 0.0508 36 H3 2.3650 -20.2562 -5.2440 H 1 noname 0.0246 37 H4 2.2840 -21.0621 -3.6621 H 1 noname 0.0246 38 H5 3.6159 -19.9412 -4.0181 H 1 noname 0.0246 39 H6 4.1429 -20.9421 -6.9100 H 1 noname 0.0246 40 H7 5.4108 -20.6311 -5.7010 H 1 noname 0.0246 41 H8 5.2988 -22.2220 -6.4849 H 1 noname 0.0246 42 H9 6.1547 -23.6299 -1.6712 H 1 noname 0.0648 43 H10 7.9176 -17.3872 -2.4901 H 1 noname 0.0535 44 H11 7.9395 -18.0011 -0.8242 H 1 noname 0.0535 45 H12 9.2005 -18.5031 -1.9801 H 1 noname 0.0535 46 H13 9.1405 -21.9689 0.7806 H 1 noname 0.0846 47 H14 8.2395 -23.4678 2.2626 H 1 noname 0.0638 48 H15 7.4026 -25.5177 -1.3271 H 1 noname 0.0629 49 H16 7.6135 -27.6095 -0.1821 H 1 noname 0.0645 50 H17 8.7553 -29.4343 5.0356 H 1 noname 0.1268 51 H18 8.3973 -30.0582 3.5167 H 1 noname 0.1268 52 H19 6.9453 -27.0244 6.3596 H 1 noname 0.0639 53 H20 11.0521 -27.0894 5.4396 H 1 noname 0.0639 54 H21 7.4722 -27.2394 8.7135 H 1 noname 0.0623 55 H22 11.5720 -27.3033 7.7945 H 1 noname 0.0623 56 H23 9.7841 -27.3773 9.4335 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 34 1 7 5 7 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 10 1 12 7 36 1 13 7 37 1 14 7 38 1 15 8 39 1 16 8 40 1 17 8 41 1 18 9 11 1 19 9 12 1 20 10 13 2 21 10 42 1 22 11 14 1 23 12 15 2 24 13 16 1 25 13 15 1 26 14 43 1 27 14 44 1 28 14 45 1 29 15 46 1 30 16 17 2 31 16 18 1 32 17 19 1 33 17 47 1 34 18 20 2 35 18 48 1 36 19 21 1 37 19 22 2 38 20 22 1 39 20 49 1 40 21 23 2 41 21 24 1 42 22 25 1 43 24 26 1 44 24 27 1 45 25 26 2 46 26 28 1 47 27 29 2 48 27 30 1 49 28 50 1 50 28 51 1 51 29 31 1 52 29 52 1 53 30 32 2 54 30 53 1 55 31 33 2 56 31 54 1 57 32 33 1 58 32 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1