@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444269 71 74 1 SMALL USER_CHARGES @ATOM 1 S1 24.8259 -17.1785 7.9250 S 1 noname -0.1151 2 O1 24.9089 -15.6495 8.3581 O.2 1 noname -0.1974 3 O2 26.0718 -17.9784 7.3441 O.2 1 noname -0.1974 4 N1 24.2549 -18.0095 9.2790 N.3 1 noname 0.0109 5 C1 23.5549 -17.3475 6.7521 C.2 1 noname 0.0183 6 C2 24.7118 -19.3144 9.6091 C.3 1 noname 0.0401 7 C3 23.2459 -17.4334 10.0951 C.3 1 noname 0.0401 8 C4 22.8319 -16.2285 6.3032 C.2 1 noname 0.0207 9 C5 23.2409 -18.6184 6.2412 C.2 1 noname 0.0207 10 C6 23.5078 -20.2653 9.6911 C.3 1 noname 0.0609 11 C7 22.0479 -18.3933 10.1501 C.3 1 noname 0.0609 12 C8 21.8099 -16.3784 5.3513 C.2 1 noname -0.0112 13 C9 22.2169 -18.7673 5.2923 C.2 1 noname -0.0112 14 O3 22.4998 -19.6942 10.5271 O.3 1 noname -0.3785 15 C10 21.4889 -17.6523 4.8283 C.2 1 noname 0.0077 16 N2 20.5318 -17.9243 3.8924 N.3 1 noname -0.1330 17 C11 19.6808 -17.0823 3.2325 C.2 1 noname 0.0958 18 O4 19.7098 -15.8523 3.4605 O.2 1 noname -0.2732 19 C12 18.7628 -17.5922 2.2726 C.2 1 noname 0.0015 20 C13 17.8758 -16.7791 1.5226 C.2 1 noname 0.0799 21 C14 18.6878 -18.9771 2.0056 C.2 1 noname 0.0521 22 N3 17.0318 -17.3441 0.6257 N.2 1 noname -0.2371 23 N4 17.8298 -15.4321 1.6657 N.3 1 noname -0.0930 24 N5 17.8208 -19.4760 1.0957 N.2 1 noname -0.2602 25 C15 16.9888 -18.6740 0.3998 C.2 1 noname 0.0983 26 C16 16.9637 -14.5781 0.9278 C.3 1 noname 0.0129 27 N6 16.1448 -19.2089 -0.5020 N.3 1 noname -0.0669 28 C17 17.4016 -14.4740 -0.5460 C.3 1 noname -0.0349 29 C18 16.9997 -13.1821 1.5728 C.3 1 noname -0.0349 30 C19 15.2598 -18.4218 -1.2840 C.3 1 noname 0.0050 31 C20 16.4866 -13.5060 -1.3120 C.3 1 noname -0.0255 32 C21 16.0756 -12.2151 0.8159 C.3 1 noname -0.0255 33 C22 14.4357 -19.3337 -2.2039 C.3 1 noname -0.0168 34 C23 16.4976 -12.1160 -0.6580 C.3 1 noname 0.0542 35 C24 13.5207 -18.5097 -3.1198 C.3 1 noname 0.0444 36 O5 15.5946 -11.2660 -1.3499 O.3 1 noname -0.3930 37 O6 12.5927 -17.7627 -2.3448 O.3 1 noname -0.3962 38 H1 25.4137 -19.6843 8.8632 H 1 noname 0.0469 39 H2 25.2077 -19.2823 10.5791 H 1 noname 0.0469 40 H3 23.6378 -17.2864 11.1020 H 1 noname 0.0469 41 H4 22.9258 -16.4734 9.6901 H 1 noname 0.0469 42 H5 23.0528 -15.3014 6.6672 H 1 noname 0.0639 43 H6 23.7618 -19.4353 6.5602 H 1 noname 0.0639 44 H7 23.8258 -21.2212 10.1071 H 1 noname 0.0580 45 H8 23.1018 -20.4292 8.6922 H 1 noname 0.0580 46 H9 21.5718 -18.4403 9.1702 H 1 noname 0.0580 47 H10 21.3248 -18.0323 10.8821 H 1 noname 0.0580 48 H11 21.3119 -15.5434 5.0483 H 1 noname 0.0639 49 H12 22.0058 -19.6983 4.9323 H 1 noname 0.0639 50 H13 20.4528 -18.8602 3.6575 H 1 noname 0.1374 51 H14 19.2897 -19.6350 2.4997 H 1 noname 0.0849 52 H15 18.4077 -15.0231 2.3277 H 1 noname 0.1299 53 H16 15.9407 -14.9570 0.9798 H 1 noname 0.0468 54 H17 16.1497 -20.1708 -0.6240 H 1 noname 0.1312 55 H18 18.4306 -14.1160 -0.5970 H 1 noname 0.0283 56 H19 17.3456 -15.4520 -1.0220 H 1 noname 0.0283 57 H20 18.0196 -12.7941 1.5559 H 1 noname 0.0283 58 H21 16.6646 -13.2520 2.6088 H 1 noname 0.0283 59 H22 14.5848 -17.8638 -0.6319 H 1 noname 0.0433 60 H23 15.8327 -17.7198 -1.8929 H 1 noname 0.0433 61 H24 16.8355 -13.4220 -2.3419 H 1 noname 0.0293 62 H25 15.4686 -13.8980 -1.3139 H 1 noname 0.0293 63 H26 16.1336 -11.2291 1.2759 H 1 noname 0.0293 64 H27 15.0476 -12.5760 0.8769 H 1 noname 0.0293 65 H28 15.1097 -19.9277 -2.8228 H 1 noname 0.0303 66 H29 13.8247 -20.0047 -1.5979 H 1 noname 0.0303 67 H30 17.5015 -11.6940 -0.7199 H 1 noname 0.0600 68 H31 14.1217 -17.8277 -3.7217 H 1 noname 0.0563 69 H32 12.9727 -19.1826 -3.7797 H 1 noname 0.0563 70 H33 15.5495 -10.3520 -0.9989 H 1 noname 0.2104 71 H34 11.9757 -17.2127 -2.8717 H 1 noname 0.2100 @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 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 44 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 15 2 26 12 48 1 27 13 15 1 28 13 49 1 29 15 16 1 30 16 17 1 31 16 50 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 51 1 40 22 25 2 41 23 26 1 42 23 52 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 53 1 48 27 30 1 49 27 54 1 50 28 31 1 51 28 55 1 52 28 56 1 53 29 32 1 54 29 57 1 55 29 58 1 56 30 33 1 57 30 59 1 58 30 60 1 59 31 34 1 60 31 61 1 61 31 62 1 62 32 34 1 63 32 63 1 64 32 64 1 65 33 35 1 66 33 65 1 67 33 66 1 68 34 36 1 69 34 67 1 70 35 37 1 71 35 68 1 72 35 69 1 73 36 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1