@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444273 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 12.2311 -10.3992 8.0210 S 1 noname -0.1151 2 O1 12.9030 -11.8100 8.3211 O.2 1 noname -0.1974 3 O2 11.5921 -9.5002 9.1670 O.2 1 noname -0.1974 4 N1 13.3779 -9.4532 7.2201 N.3 1 noname 0.0109 5 C1 10.9941 -10.6141 6.8211 C.2 1 noname 0.0183 6 C2 14.4238 -10.0521 6.4702 C.3 1 noname 0.0401 7 C3 13.3569 -8.0352 7.3011 C.3 1 noname 0.0401 8 C4 10.1811 -9.5281 6.4542 C.2 1 noname 0.0207 9 C5 10.7981 -11.8600 6.1992 C.2 1 noname 0.0207 10 C6 15.7697 -9.5661 7.0322 C.3 1 noname 0.0609 11 C7 14.7058 -7.5572 7.8621 C.3 1 noname 0.0609 12 C8 9.1811 -9.6851 5.4803 C.2 1 noname -0.0112 13 C9 9.7961 -12.0149 5.2273 C.2 1 noname -0.0112 14 O3 15.7687 -8.1391 7.1043 O.3 1 noname -0.3785 15 C10 8.9721 -10.9350 4.8514 C.2 1 noname 0.0077 16 N2 8.0331 -11.2139 3.9005 N.3 1 noname -0.1330 17 C11 7.1041 -10.3989 3.3166 C.2 1 noname 0.0958 18 O4 7.0451 -9.1879 3.6276 O.2 1 noname -0.2732 19 C12 6.1961 -10.9148 2.3507 C.2 1 noname 0.0015 20 C13 5.2121 -10.1308 1.6988 C.2 1 noname 0.0799 21 C14 6.2270 -12.2777 1.9828 C.2 1 noname 0.0521 22 N3 4.3751 -10.7027 0.7979 N.2 1 noname -0.2371 23 N4 5.0601 -8.8068 1.9438 N.3 1 noname -0.0930 24 N5 5.3650 -12.7846 1.0729 N.2 1 noname -0.2602 25 C15 4.4350 -12.0116 0.4749 C.2 1 noname 0.0983 26 C16 4.0921 -7.9778 1.3119 C.3 1 noname 0.0129 27 N6 3.5970 -12.5565 -0.4249 N.3 1 noname -0.0670 28 C17 4.4461 -7.7308 -0.1679 C.3 1 noname -0.0349 29 C18 4.0500 -6.6349 2.0609 C.3 1 noname -0.0349 30 C19 2.5990 -11.8035 -1.0988 C.3 1 noname 0.0026 31 C20 3.4221 -6.7868 -0.8158 C.3 1 noname -0.0255 32 C21 3.0211 -5.6919 1.4190 C.3 1 noname -0.0255 33 C22 1.8190 -12.7004 -2.0707 C.3 1 noname -0.0430 34 C23 3.3650 -5.4518 -0.0588 C.3 1 noname 0.0542 35 C24 2.7250 -13.2403 -3.1866 C.3 1 noname -0.0642 36 O5 2.3740 -4.6208 -0.6447 O.3 1 noname -0.3930 37 H1 14.3728 -11.1390 6.5272 H 1 noname 0.0469 38 H2 14.3388 -9.7471 5.4273 H 1 noname 0.0469 39 H3 13.2159 -7.6202 6.3032 H 1 noname 0.0469 40 H4 12.5499 -7.6892 7.9451 H 1 noname 0.0469 41 H5 10.3180 -8.6201 6.8992 H 1 noname 0.0639 42 H6 11.3850 -12.6549 6.4552 H 1 noname 0.0639 43 H7 16.5786 -9.8970 6.3813 H 1 noname 0.0580 44 H8 15.9187 -9.9820 8.0292 H 1 noname 0.0580 45 H9 14.7937 -7.8601 8.9061 H 1 noname 0.0580 46 H10 14.7647 -6.4712 7.7982 H 1 noname 0.0580 47 H11 8.6111 -8.8751 5.2444 H 1 noname 0.0639 48 H12 9.6691 -12.9288 4.7904 H 1 noname 0.0639 49 H13 8.0280 -12.1328 3.5965 H 1 noname 0.1374 50 H14 6.9060 -12.9146 2.4008 H 1 noname 0.0849 51 H15 5.6330 -8.3988 2.6108 H 1 noname 0.1299 52 H16 3.1071 -8.4437 1.3799 H 1 noname 0.0468 53 H17 3.6830 -13.5004 -0.6228 H 1 noname 0.1312 54 H18 5.4409 -7.2878 -0.2369 H 1 noname 0.0283 55 H19 4.4430 -8.6737 -0.7148 H 1 noname 0.0283 56 H20 5.0350 -6.1658 2.0319 H 1 noname 0.0283 57 H21 3.7710 -6.8088 3.1009 H 1 noname 0.0283 58 H22 1.9021 -11.3865 -0.3688 H 1 noname 0.0432 59 H23 3.0599 -10.9855 -1.6557 H 1 noname 0.0432 60 H24 3.7080 -6.6017 -1.8507 H 1 noname 0.0293 61 H25 2.4371 -7.2567 -0.7988 H 1 noname 0.0293 62 H26 2.0271 -6.1368 1.4930 H 1 noname 0.0293 63 H27 3.0250 -4.7399 1.9510 H 1 noname 0.0293 64 H28 1.3820 -13.5373 -1.5237 H 1 noname 0.0277 65 H29 1.0161 -12.1164 -2.5216 H 1 noname 0.0277 66 H30 4.3340 -4.9538 -0.1288 H 1 noname 0.0600 67 H31 2.1329 -13.8463 -3.8725 H 1 noname 0.0231 68 H32 3.1689 -12.4084 -3.7345 H 1 noname 0.0231 69 H33 3.5169 -13.8553 -2.7595 H 1 noname 0.0231 70 H34 2.2820 -3.7418 -0.2227 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 8 41 1 17 9 13 2 18 9 42 1 19 10 14 1 20 10 43 1 21 10 44 1 22 11 14 1 23 11 45 1 24 11 46 1 25 12 15 2 26 12 47 1 27 13 15 1 28 13 48 1 29 15 16 1 30 16 17 1 31 16 49 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 50 1 40 22 25 2 41 23 26 1 42 23 51 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 52 1 48 27 30 1 49 27 53 1 50 28 31 1 51 28 54 1 52 28 55 1 53 29 32 1 54 29 56 1 55 29 57 1 56 30 33 1 57 30 58 1 58 30 59 1 59 31 34 1 60 31 60 1 61 31 61 1 62 32 34 1 63 32 62 1 64 32 63 1 65 33 35 1 66 33 64 1 67 33 65 1 68 34 36 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1