@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444285 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 25.9114 -9.4122 4.4702 S 1 noname -0.1151 2 O1 26.7973 -9.1201 3.1823 O.2 1 noname -0.1974 3 O2 26.2434 -10.5862 5.4903 O.2 1 noname -0.1974 4 N1 25.8404 -8.0151 5.4183 N.3 1 noname 0.0109 5 C1 24.3203 -9.7222 3.8473 C.2 1 noname 0.0183 6 C2 25.1173 -8.0211 6.6403 C.3 1 noname 0.0401 7 C3 26.4983 -6.8161 5.0353 C.3 1 noname 0.0401 8 C4 23.8423 -11.0391 3.7413 C.2 1 noname 0.0207 9 C5 23.5053 -8.6591 3.4243 C.2 1 noname 0.0207 10 C6 24.1133 -6.8581 6.6393 C.3 1 noname 0.0609 11 C7 25.4933 -5.6540 5.0543 C.3 1 noname 0.0609 12 C8 22.5613 -11.2871 3.2214 C.2 1 noname -0.0112 13 C9 22.2202 -8.9071 2.9134 C.2 1 noname -0.0112 14 O3 24.7882 -5.6470 6.2964 O.3 1 noname -0.3785 15 C10 21.7293 -10.2301 2.8024 C.2 1 noname 0.0077 16 N2 20.5112 -10.5990 2.3045 N.3 1 noname -0.1330 17 C11 19.4722 -9.8260 1.8675 C.2 1 noname 0.0958 18 O4 19.5391 -8.5789 1.9526 O.2 1 noname -0.2732 19 C12 18.3042 -10.4259 1.3196 C.2 1 noname 0.0015 20 C13 17.1781 -9.6879 0.8746 C.2 1 noname 0.0799 21 C14 18.2061 -11.8269 1.1767 C.2 1 noname 0.0521 22 N3 16.1131 -10.3318 0.3397 N.2 1 noname -0.2371 23 N4 17.1201 -8.3358 0.9527 N.3 1 noname -0.0930 24 N5 17.1101 -12.4078 0.6367 N.2 1 noname -0.2602 25 C15 16.0600 -11.6748 0.2118 C.2 1 noname 0.0983 26 C16 16.0120 -7.5528 0.5287 C.3 1 noname 0.0128 27 N6 14.9890 -12.2897 -0.3241 N.3 1 noname -0.0670 28 C17 14.8050 -7.7257 1.4738 C.3 1 noname -0.0373 29 C18 16.4470 -6.0767 0.5178 C.3 1 noname -0.0373 30 C19 13.8519 -11.5767 -0.7900 C.3 1 noname 0.0029 31 C20 13.6420 -6.8277 1.0258 C.3 1 noname -0.0518 32 C21 15.2879 -5.1727 0.0698 C.3 1 noname -0.0518 33 C22 12.7908 -12.5466 -1.3320 C.3 1 noname -0.0404 34 C23 14.0779 -5.3556 0.9988 C.3 1 noname -0.0532 35 C24 13.2918 -13.2886 -2.5819 C.3 1 noname -0.0549 36 C25 12.2058 -14.2285 -3.1189 C.3 1 noname -0.0653 37 H1 25.8143 -7.8890 7.4683 H 1 noname 0.0469 38 H2 24.5873 -8.9651 6.7663 H 1 noname 0.0469 39 H3 27.2973 -6.6070 5.7474 H 1 noname 0.0469 40 H4 26.9283 -6.9070 4.0384 H 1 noname 0.0469 41 H5 24.4303 -11.8191 4.0394 H 1 noname 0.0639 42 H6 23.8473 -7.7011 3.4864 H 1 noname 0.0639 43 H7 23.3222 -7.0540 5.9154 H 1 noname 0.0580 44 H8 23.6712 -6.7580 7.6313 H 1 noname 0.0580 45 H9 26.0272 -4.7110 4.9354 H 1 noname 0.0580 46 H10 24.7853 -5.7669 4.2334 H 1 noname 0.0580 47 H11 22.2342 -12.2520 3.1494 H 1 noname 0.0639 48 H12 21.6612 -8.1110 2.6154 H 1 noname 0.0639 49 H13 20.3662 -11.5550 2.2555 H 1 noname 0.1374 50 H14 18.9691 -12.4348 1.4737 H 1 noname 0.0849 51 H15 17.8921 -7.8658 1.3027 H 1 noname 0.1299 52 H16 15.7260 -7.8378 -0.4851 H 1 noname 0.0468 53 H17 14.9989 -13.2556 -0.3950 H 1 noname 0.1312 54 H18 15.0959 -7.4587 2.4908 H 1 noname 0.0282 55 H19 14.4690 -8.7617 1.4638 H 1 noname 0.0282 56 H20 16.7669 -5.7817 1.5178 H 1 noname 0.0282 57 H21 17.2809 -5.9517 -0.1731 H 1 noname 0.0282 58 H22 14.1448 -10.8856 -1.5819 H 1 noname 0.0433 59 H23 13.4169 -11.0076 0.0329 H 1 noname 0.0433 60 H24 13.3169 -7.1286 0.0289 H 1 noname 0.0267 61 H25 12.8089 -6.9446 1.7198 H 1 noname 0.0267 62 H26 15.0029 -5.4266 -0.9520 H 1 noname 0.0267 63 H27 15.6109 -4.1316 0.1008 H 1 noname 0.0267 64 H28 11.8998 -11.9755 -1.5939 H 1 noname 0.0279 65 H29 12.5318 -13.2686 -0.5569 H 1 noname 0.0279 66 H30 14.3449 -5.0386 2.0079 H 1 noname 0.0266 67 H31 13.2519 -4.7416 0.6399 H 1 noname 0.0266 68 H32 14.1768 -13.8755 -2.3309 H 1 noname 0.0264 69 H33 13.5518 -12.5635 -3.3539 H 1 noname 0.0264 70 H34 11.3157 -13.6535 -3.3798 H 1 noname 0.0230 71 H35 11.9497 -14.9675 -2.3598 H 1 noname 0.0230 72 H36 12.5747 -14.7395 -4.0078 H 1 noname 0.0230 @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 66 1 69 34 67 1 70 35 36 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1