@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3351 82 87 1 SMALL USER_CHARGES @ATOM 1 S1 2.6915 -0.8069 2.3324 S.3 1 noname -0.0619 2 S2 2.6964 1.1350 1.6184 S.3 1 noname -0.0619 3 C1 2.1945 -1.7268 0.9544 C.2 1 noname -0.0614 4 C2 1.0014 1.4781 1.5205 C.2 1 noname -0.0614 5 N1 2.2934 -1.3208 -0.3234 N.3 1 noname -0.0419 6 C3 1.5834 -2.9788 0.9995 C.2 1 noname 0.0022 7 N2 0.0214 0.5951 1.7836 N.3 1 noname -0.0419 8 C4 0.4364 2.7071 1.1756 C.2 1 noname 0.0022 9 C5 1.7893 -2.2737 -1.1183 C.2 1 noname -0.0745 10 C6 1.3384 -3.3267 -0.3253 C.2 1 noname -0.0230 11 C7 1.2374 -3.7417 2.2105 C.3 1 noname -0.0010 12 C8 -1.1625 1.2002 1.6236 C.2 1 noname -0.0745 13 C9 -0.9405 2.5212 1.2406 C.2 1 noname -0.0230 14 C10 1.1643 3.9471 0.8486 C.3 1 noname -0.0010 15 C11 1.6752 -2.3167 -2.5172 C.2 1 noname -0.0426 16 C12 0.7573 -4.4706 -0.8982 C.2 1 noname -0.0385 17 C13 -0.2906 -3.8226 2.4306 C.3 1 noname 0.0830 18 C14 -2.4626 0.6982 1.7897 C.2 1 noname -0.0426 19 C15 -2.0126 3.3962 1.0027 C.2 1 noname -0.0385 20 C16 0.9672 5.0832 1.8807 C.3 1 noname 0.0830 21 C17 1.0952 -3.4586 -3.1051 C.2 1 noname -0.0511 22 C18 0.6403 -4.5276 -2.3021 C.2 1 noname -0.0539 23 N3 -0.8527 -2.4766 2.6026 N.3 1 noname -0.3200 24 C19 -0.5906 -4.6316 3.6216 C.2 1 noname 0.0472 25 C20 -3.5476 1.5672 1.5567 C.2 1 noname -0.0511 26 C21 -3.3246 2.9063 1.1657 C.2 1 noname -0.0539 27 N4 1.7181 6.2512 1.4098 N.3 1 noname -0.3200 28 C22 1.4082 4.7073 3.2387 C.2 1 noname 0.0472 29 O1 -0.2187 -4.2315 4.7477 O.2 1 noname -0.2906 30 N5 -1.2447 -5.8055 3.4947 N.3 1 noname -0.0716 31 O2 2.5011 5.1253 3.6858 O.2 1 noname -0.2906 32 N6 0.6131 3.9093 3.9868 N.3 1 noname -0.0716 33 C23 -1.5288 -6.6454 4.6047 C.3 1 noname 0.0278 34 C24 0.9381 3.4404 5.2908 C.3 1 noname 0.0278 35 C25 -2.2358 -7.8613 4.1648 C.2 1 noname -0.0486 36 C26 0.8650 1.9675 5.3198 C.2 1 noname -0.0486 37 C27 -3.5258 -7.7653 3.6019 C.2 1 noname -0.0531 38 C28 -1.6439 -9.1332 4.3108 C.2 1 noname -0.0531 39 C29 2.0209 1.1916 5.5429 C.2 1 noname -0.0531 40 C30 -0.3719 1.3166 5.1269 C.2 1 noname -0.0531 41 C31 -4.2129 -8.9222 3.1940 C.2 1 noname -0.0594 42 C32 -2.3289 -10.2891 3.9009 C.2 1 noname -0.0594 43 C33 1.9429 -0.2113 5.5709 C.2 1 noname -0.0594 44 C34 -0.4510 -0.0863 5.1540 C.2 1 noname -0.0594 45 C35 -3.6150 -10.1841 3.3450 C.2 1 noname -0.0613 46 C36 0.7068 -0.8502 5.3760 C.2 1 noname -0.0613 47 H1 2.6673 -0.4757 -0.6183 H 1 noname 0.1533 48 H2 0.1513 -0.3287 2.0516 H 1 noname 0.1533 49 H3 1.6923 -3.2647 3.0815 H 1 noname 0.0338 50 H4 1.6493 -4.7476 2.1176 H 1 noname 0.0338 51 H5 0.8203 4.2992 -0.1262 H 1 noname 0.0338 52 H6 2.2312 3.7322 0.7687 H 1 noname 0.0338 53 H7 2.0042 -1.5407 -3.0921 H 1 noname 0.0642 54 H8 0.4293 -5.2415 -0.3172 H 1 noname 0.0629 55 H9 -0.7586 -4.2866 1.5607 H 1 noname 0.0563 56 H10 -2.6176 -0.2696 2.0717 H 1 noname 0.0642 57 H11 -1.8507 4.3633 0.7187 H 1 noname 0.0629 58 H12 -0.0847 5.3673 1.9208 H 1 noname 0.0563 59 H13 1.0032 -3.5126 -4.1200 H 1 noname 0.0623 60 H14 0.2232 -5.3485 -2.7421 H 1 noname 0.0622 61 H15 -1.8557 -2.5945 2.7646 H 1 noname 0.1191 62 H16 -0.4587 -2.1145 3.4736 H 1 noname 0.1191 63 H17 -4.5027 1.2263 1.6698 H 1 noname 0.0623 64 H18 -4.1187 3.5234 0.9978 H 1 noname 0.0622 65 H19 2.7060 5.9923 1.4658 H 1 noname 0.1191 66 H20 1.5771 6.9843 2.1078 H 1 noname 0.1191 67 H21 -1.5187 -6.0915 2.6098 H 1 noname 0.1314 68 H22 -0.2308 3.6274 3.6018 H 1 noname 0.1314 69 H23 -0.5889 -6.9093 5.0968 H 1 noname 0.0483 70 H24 -2.1528 -6.1094 5.3238 H 1 noname 0.0483 71 H25 1.9310 3.7795 5.5968 H 1 noname 0.0483 72 H26 0.2120 3.8454 5.9978 H 1 noname 0.0483 73 H27 -3.9679 -6.8522 3.4930 H 1 noname 0.0626 74 H28 -0.7109 -9.2182 4.7159 H 1 noname 0.0626 75 H29 2.9238 1.6476 5.6809 H 1 noname 0.0626 76 H30 -1.2170 1.8646 4.9630 H 1 noname 0.0626 77 H31 -5.1469 -8.8451 2.7900 H 1 noname 0.0622 78 H32 -1.8929 -11.2060 4.0099 H 1 noname 0.0622 79 H33 2.7838 -0.7662 5.7290 H 1 noname 0.0622 80 H34 -1.3491 -0.5502 5.0111 H 1 noname 0.0622 81 H35 -4.1141 -11.0240 3.0511 H 1 noname 0.0622 82 H36 0.6508 -1.8691 5.3971 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 47 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 48 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 49 1 21 11 50 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 51 1 27 14 52 1 28 15 21 2 29 15 53 1 30 16 22 2 31 16 54 1 32 17 23 1 33 17 24 1 34 17 55 1 35 18 25 2 36 18 56 1 37 19 26 2 38 19 57 1 39 20 27 1 40 20 28 1 41 20 58 1 42 21 22 1 43 21 59 1 44 22 60 1 45 23 61 1 46 23 62 1 47 24 29 2 48 24 30 1 49 25 26 1 50 25 63 1 51 26 64 1 52 27 65 1 53 27 66 1 54 28 31 2 55 28 32 1 56 30 33 1 57 30 67 1 58 32 34 1 59 32 68 1 60 33 35 1 61 33 69 1 62 33 70 1 63 34 36 1 64 34 71 1 65 34 72 1 66 35 37 2 67 35 38 1 68 36 39 2 69 36 40 1 70 37 41 1 71 37 73 1 72 38 42 2 73 38 74 1 74 39 43 1 75 39 75 1 76 40 44 2 77 40 76 1 78 41 45 2 79 41 77 1 80 42 45 1 81 42 78 1 82 43 46 2 83 43 79 1 84 44 46 1 85 44 80 1 86 45 81 1 87 46 82 1 @SUBSTRUCTURE 1 noname 1