@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447079 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.9305 -6.2234 4.8876 O.2 1 noname -0.2904 2 C1 3.2915 -5.0274 4.9266 C.2 1 noname 0.0583 3 N1 3.5234 -4.3573 3.7696 N.3 1 noname 0.0400 4 C2 3.4625 -4.3723 6.1596 C.2 1 noname 0.0684 5 C3 3.9164 -3.0563 3.7907 C.2 1 noname -0.0081 6 C4 3.8714 -3.0273 6.1437 C.2 1 noname -0.0239 7 N2 4.0683 -2.4532 4.9517 N.2 1 noname -0.2268 8 C5 4.1713 -2.3292 2.5427 C.3 1 noname 0.0751 9 N3 4.0923 -2.2732 7.2747 N.3 1 noname -0.1067 10 C6 5.2933 -2.9182 1.7938 C.2 1 noname 0.1367 11 C7 3.9433 -2.7472 8.6218 C.3 1 noname 0.0281 12 C8 4.5293 -0.9072 7.1968 C.3 1 noname 0.0281 13 O2 4.9892 -3.5511 0.7578 O.2 1 noname -0.2721 14 N4 6.5982 -2.7631 2.1868 N.3 1 noname -0.1291 15 C9 5.2862 -2.6101 9.3568 C.3 1 noname 0.0599 16 C10 5.8772 -0.7662 7.9198 C.3 1 noname 0.0599 17 C11 7.7092 -3.2421 1.5689 C.2 1 noname -0.0190 18 C12 6.9652 -2.0061 3.3448 C.3 1 noname 0.0150 19 O3 5.7562 -1.2681 9.2498 O.3 1 noname -0.3786 20 C13 8.8521 -2.8241 2.2519 C.2 1 noname -0.0350 21 C14 7.8431 -4.0381 0.4119 C.2 1 noname -0.0637 22 C15 8.5021 -2.0221 3.4139 C.3 1 noname -0.0110 23 C16 10.1461 -3.1640 1.8120 C.2 1 noname -0.0214 24 C17 9.1271 -4.3920 -0.0420 C.2 1 noname -0.0563 25 N5 11.2530 -2.7340 2.4680 N.3 1 noname -0.1308 26 C18 10.2710 -3.9540 0.6520 C.2 1 noname -0.0655 27 C19 11.6270 -3.2629 3.7371 C.3 1 noname 0.0159 28 C20 12.0970 -1.7299 1.9091 C.3 1 noname 0.0159 29 C21 11.8069 -2.1129 4.7421 C.3 1 noname 0.0112 30 C22 12.2469 -0.5829 2.9201 C.3 1 noname 0.0112 31 N6 12.7478 -1.1088 4.2061 N.3 1 noname -0.3037 32 C23 12.9018 -0.0058 5.1712 C.3 1 noname -0.0132 33 H1 3.4074 -4.8132 2.9217 H 1 noname 0.1386 34 H2 3.2904 -4.8803 7.0236 H 1 noname 0.0708 35 H3 3.2653 -2.3722 1.9358 H 1 noname 0.0438 36 H4 4.3883 -1.2812 2.7518 H 1 noname 0.0438 37 H5 3.2022 -2.1291 9.1318 H 1 noname 0.0459 38 H6 3.6212 -3.7821 8.6968 H 1 noname 0.0459 39 H7 4.6502 -0.5462 6.1748 H 1 noname 0.0459 40 H8 3.7952 -0.2722 7.6948 H 1 noname 0.0459 41 H9 5.1542 -2.8651 10.4088 H 1 noname 0.0580 42 H10 6.0151 -3.2901 8.9128 H 1 noname 0.0580 43 H11 6.6402 -1.3301 7.3818 H 1 noname 0.0580 44 H12 6.1652 0.2848 7.9539 H 1 noname 0.0580 45 H13 6.5631 -2.4631 4.2499 H 1 noname 0.0443 46 H14 6.6131 -0.9761 3.2629 H 1 noname 0.0443 47 H15 7.0251 -4.3600 -0.1029 H 1 noname 0.0639 48 H16 8.9121 -1.0150 3.3310 H 1 noname 0.0330 49 H17 8.8391 -2.5040 4.3319 H 1 noname 0.0330 50 H18 9.2290 -4.9660 -0.8789 H 1 noname 0.0623 51 H19 11.1980 -4.2129 0.3101 H 1 noname 0.0639 52 H20 12.5769 -3.7879 3.6341 H 1 noname 0.0448 53 H21 10.8829 -3.9639 4.1221 H 1 noname 0.0448 54 H22 13.0799 -2.1589 1.7111 H 1 noname 0.0448 55 H23 11.6939 -1.3299 0.9751 H 1 noname 0.0448 56 H24 10.8399 -1.6488 4.9401 H 1 noname 0.0443 57 H25 12.1988 -2.5208 5.6741 H 1 noname 0.0443 58 H26 11.2789 -0.0978 3.0602 H 1 noname 0.0443 59 H27 12.9549 0.1451 2.5212 H 1 noname 0.0443 60 H28 13.6117 0.7252 4.7823 H 1 noname 0.0394 61 H29 11.9427 0.4842 5.3472 H 1 noname 0.0394 62 H30 13.2837 -0.3957 6.1152 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 35 1 14 8 36 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 37 1 21 11 38 1 22 12 16 1 23 12 39 1 24 12 40 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 41 1 29 15 42 1 30 16 19 1 31 16 43 1 32 16 44 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 45 1 37 18 46 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 47 1 42 22 48 1 43 22 49 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 50 1 48 25 27 1 49 25 28 1 50 26 51 1 51 27 29 1 52 27 52 1 53 27 53 1 54 28 30 1 55 28 54 1 56 28 55 1 57 29 31 1 58 29 56 1 59 29 57 1 60 30 31 1 61 30 58 1 62 30 59 1 63 31 32 1 64 32 60 1 65 32 61 1 66 32 62 1 @SUBSTRUCTURE 1 noname 1