@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4012 84 89 1 SMALL USER_CHARGES @ATOM 1 S1 1.7064 -0.8978 1.7064 S.3 1 noname -0.0620 2 S2 2.9984 -0.3038 0.2025 S.3 1 noname -0.0620 3 C1 0.2354 0.0131 1.6145 C.2 1 noname -0.0619 4 C2 2.4233 -1.1487 -1.1943 C.2 1 noname -0.0619 5 N1 -0.9635 -0.5057 1.9345 N.3 1 noname -0.0420 6 C3 0.0704 1.3481 1.2285 C.2 1 noname 0.0015 7 N2 1.2863 -1.8637 -1.2513 N.3 1 noname -0.0420 8 C4 3.0663 -1.2007 -2.4323 C.2 1 noname 0.0015 9 C5 -1.9066 0.4302 1.7676 C.2 1 noname -0.0746 10 C6 -1.2946 1.6022 1.3306 C.2 1 noname -0.0234 11 C7 1.1073 2.3252 0.8546 C.3 1 noname -0.0243 12 C8 1.1613 -2.3827 -2.4802 C.2 1 noname -0.0746 13 C9 2.2603 -1.9916 -3.2442 C.2 1 noname -0.0234 14 C10 4.3382 -0.5497 -2.7862 C.3 1 noname -0.0243 15 C11 -3.2936 0.3653 1.9756 C.2 1 noname -0.0426 16 C12 -2.0466 2.7662 1.0966 C.2 1 noname -0.0386 17 C13 1.0112 2.7322 -0.6282 C.3 1 noname -0.0408 18 C14 0.1502 -3.1926 -3.0212 C.2 1 noname -0.0426 19 C15 2.3932 -2.3986 -4.5822 C.2 1 noname -0.0386 20 C16 4.1992 0.9813 -2.7702 C.3 1 noname -0.0408 21 C17 -4.0596 1.5243 1.7347 C.2 1 noname -0.0511 22 C18 -3.4407 2.7162 1.2997 C.2 1 noname -0.0539 23 C19 2.0222 3.8512 -0.9372 C.3 1 noname 0.0215 24 C20 0.2722 -3.6066 -4.3631 C.2 1 noname -0.0511 25 C21 1.3842 -3.2126 -5.1381 C.2 1 noname -0.0539 26 C22 5.5131 1.6483 -3.2121 C.3 1 noname 0.0215 27 C23 1.8741 4.3453 -2.3101 C.2 1 noname 0.0384 28 C24 5.4301 3.1063 -3.0871 C.2 1 noname 0.0384 29 O1 1.6371 5.5563 -2.5190 O.2 1 noname -0.2966 30 N3 1.9920 3.4804 -3.3340 N.3 1 noname -0.0773 31 O2 5.3191 3.6184 -1.9511 O.2 1 noname -0.2966 32 N4 5.4611 3.8814 -4.1901 N.3 1 noname -0.0773 33 C25 1.8620 3.8604 -4.6950 C.3 1 noname 0.0278 34 C26 5.3890 5.2994 -4.1300 C.3 1 noname 0.0278 35 C27 2.0809 2.6884 -5.5609 C.2 1 noname -0.0486 36 C28 5.4130 5.8735 -5.4879 C.2 1 noname -0.0486 37 C29 1.1889 1.5985 -5.5099 C.2 1 noname -0.0531 38 C30 3.1879 2.6325 -6.4318 C.2 1 noname -0.0531 39 C31 4.3360 6.6515 -5.9609 C.2 1 noname -0.0531 40 C32 6.5229 5.6545 -6.3289 C.2 1 noname -0.0531 41 C33 1.4029 0.4666 -6.3148 C.2 1 noname -0.0594 42 C34 3.4068 1.4975 -7.2308 C.2 1 noname -0.0594 43 C35 4.3639 7.1915 -7.2578 C.2 1 noname -0.0594 44 C36 6.5519 6.1946 -7.6258 C.2 1 noname -0.0594 45 C37 2.5138 0.4136 -7.1718 C.2 1 noname -0.0613 46 C38 5.4718 6.9636 -8.0908 C.2 1 noname -0.0613 47 H1 -1.1196 -1.4137 2.2376 H 1 noname 0.1533 48 H2 0.6593 -1.9836 -0.5213 H 1 noname 0.1533 49 H3 2.0972 1.9142 1.0446 H 1 noname 0.0317 50 H4 0.9872 3.2132 1.4777 H 1 noname 0.0317 51 H5 5.1072 -0.8536 -2.0742 H 1 noname 0.0317 52 H6 4.6492 -0.8596 -3.7852 H 1 noname 0.0317 53 H7 -3.7356 -0.4966 2.2967 H 1 noname 0.0642 54 H8 -1.5987 3.6292 0.7887 H 1 noname 0.0629 55 H9 0.0052 3.0923 -0.8502 H 1 noname 0.0275 56 H10 1.2242 1.8623 -1.2532 H 1 noname 0.0275 57 H11 -0.6517 -3.4745 -2.4581 H 1 noname 0.0642 58 H12 3.1952 -2.1105 -5.1431 H 1 noname 0.0629 59 H13 3.4102 1.2683 -3.4641 H 1 noname 0.0275 60 H14 3.9382 1.3173 -1.7652 H 1 noname 0.0275 61 H15 -5.0696 1.5013 1.8797 H 1 noname 0.0623 62 H16 -4.0067 3.5493 1.1337 H 1 noname 0.0622 63 H17 3.0331 3.4653 -0.8051 H 1 noname 0.0361 64 H18 1.8681 4.6773 -0.2421 H 1 noname 0.0361 65 H19 -0.4507 -4.1945 -4.7791 H 1 noname 0.0623 66 H20 1.4592 -3.5175 -6.1091 H 1 noname 0.0622 67 H21 6.3321 1.2894 -2.5871 H 1 noname 0.0361 68 H22 5.7151 1.3764 -4.2491 H 1 noname 0.0361 69 H23 2.1720 2.5514 -3.1260 H 1 noname 0.1313 70 H24 5.5330 3.4524 -5.0560 H 1 noname 0.1313 71 H25 2.5920 4.6404 -4.9160 H 1 noname 0.0483 72 H26 0.8620 4.2625 -4.8739 H 1 noname 0.0483 73 H27 4.4720 5.5875 -3.6090 H 1 noname 0.0483 74 H28 6.2410 5.6845 -3.5650 H 1 noname 0.0483 75 H29 0.3839 1.6255 -4.8828 H 1 noname 0.0626 76 H30 3.8398 3.4155 -6.4818 H 1 noname 0.0626 77 H31 3.5279 6.8235 -5.3628 H 1 noname 0.0626 78 H32 7.3119 5.0976 -5.9978 H 1 noname 0.0626 79 H33 0.7528 -0.3193 -6.2718 H 1 noname 0.0622 80 H34 4.2127 1.4606 -7.8547 H 1 noname 0.0622 81 H35 3.5788 7.7516 -7.5938 H 1 noname 0.0622 82 H36 7.3578 6.0296 -8.2298 H 1 noname 0.0622 83 H37 2.6727 -0.4102 -7.7517 H 1 noname 0.0622 84 H38 5.4928 7.3576 -9.0317 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 55 1 34 17 56 1 35 18 24 2 36 18 57 1 37 19 25 2 38 19 58 1 39 20 26 1 40 20 59 1 41 20 60 1 42 21 22 1 43 21 61 1 44 22 62 1 45 23 27 1 46 23 63 1 47 23 64 1 48 24 25 1 49 24 65 1 50 25 66 1 51 26 28 1 52 26 67 1 53 26 68 1 54 27 29 2 55 27 30 1 56 28 31 2 57 28 32 1 58 30 33 1 59 30 69 1 60 32 34 1 61 32 70 1 62 33 35 1 63 33 71 1 64 33 72 1 65 34 36 1 66 34 73 1 67 34 74 1 68 35 37 2 69 35 38 1 70 36 39 2 71 36 40 1 72 37 41 1 73 37 75 1 74 38 42 2 75 38 76 1 76 39 43 1 77 39 77 1 78 40 44 2 79 40 78 1 80 41 45 2 81 41 79 1 82 42 45 1 83 42 80 1 84 43 46 2 85 43 81 1 86 44 46 1 87 44 82 1 88 45 83 1 89 46 84 1 @SUBSTRUCTURE 1 noname 1