@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3984 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.6956 -0.7183 1.6167 S.3 1 noname -0.0620 2 S2 2.5505 -2.7412 2.0348 S.3 1 noname -0.0620 3 C1 1.0556 -0.2053 1.4068 C.2 1 noname -0.0625 4 C2 2.1354 -3.4512 0.5108 C.2 1 noname -0.0625 5 N1 -0.0214 -1.0022 1.5249 N.3 1 noname -0.0458 6 C3 0.6435 1.0817 1.0609 C.2 1 noname 0.0001 7 N2 1.9274 -2.7621 -0.6250 N.3 1 noname -0.0458 8 C4 1.9354 -4.8111 0.2719 C.2 1 noname 0.0001 9 C5 -1.1234 -0.2821 1.2759 C.2 1 noname -0.0767 10 C6 -0.7454 1.0268 0.9850 C.2 1 noname -0.0300 11 C7 1.5074 2.2508 0.8249 C.3 1 noname -0.0155 12 C8 1.5943 -3.6200 -1.5979 C.2 1 noname -0.0767 13 C9 1.5884 -4.9100 -1.0719 C.2 1 noname -0.0300 14 C10 2.0554 -5.9040 1.2519 C.3 1 noname -0.0155 15 C11 -2.4734 -0.6661 1.2780 C.2 1 noname -0.0468 16 C12 -1.7055 2.0088 0.6900 C.2 1 noname -0.0401 17 C13 1.4974 2.6768 -0.6559 C.3 1 noname 0.0376 18 C14 1.2802 -3.3800 -2.9438 C.2 1 noname -0.0468 19 C15 1.2703 -6.0160 -1.8769 C.2 1 noname -0.0401 20 C16 3.5143 -6.0970 1.7120 C.3 1 noname 0.0376 21 C17 -3.4544 0.3069 0.9821 C.2 1 noname -0.0482 22 C18 -3.0645 1.6359 0.6911 C.2 1 noname -0.0577 23 C19 2.3503 3.8139 -0.8638 C.2 1 noname 0.1349 24 C20 0.9572 -4.4809 -3.7698 C.2 1 noname -0.0482 25 C21 0.9552 -5.7889 -3.2318 C.2 1 noname -0.0577 26 C22 3.6133 -7.1879 2.6401 C.2 1 noname 0.1349 27 C23 -4.8825 -0.0439 0.9741 C.3 1 noname -0.0006 28 O1 1.8932 4.8699 -1.2688 O.2 1 noname -0.2558 29 O2 3.6452 3.7260 -0.6327 O.3 1 noname -0.2188 30 C24 0.6221 -4.2828 -5.1887 C.3 1 noname -0.0006 31 O3 4.0002 -7.0028 3.7821 O.2 1 noname -0.2558 32 O4 3.2982 -8.4118 2.2631 O.3 1 noname -0.2188 33 H1 -0.0024 -1.9461 1.7489 H 1 noname 0.1533 34 H2 1.9973 -1.7990 -0.7200 H 1 noname 0.1533 35 H3 2.5333 2.0078 1.1110 H 1 noname 0.0322 36 H4 1.1634 3.0788 1.4480 H 1 noname 0.0322 37 H5 1.7033 -6.8360 0.8080 H 1 noname 0.0322 38 H6 1.4283 -5.6760 2.1160 H 1 noname 0.0322 39 H7 -2.7365 -1.6280 1.4910 H 1 noname 0.0645 40 H8 -1.4285 2.9689 0.4821 H 1 noname 0.0629 41 H9 0.4813 2.9309 -0.9618 H 1 noname 0.0376 42 H10 1.8563 1.8549 -1.2768 H 1 noname 0.0376 43 H11 1.2862 -2.4299 -3.3148 H 1 noname 0.0645 44 H12 1.2662 -6.9629 -1.4948 H 1 noname 0.0629 45 H13 4.1452 -6.3159 0.8491 H 1 noname 0.0376 46 H14 3.8742 -5.1839 2.1900 H 1 noname 0.0376 47 H15 -3.7746 2.3379 0.4791 H 1 noname 0.0625 48 H16 0.7222 -6.5828 -3.8297 H 1 noname 0.0625 49 H17 -5.0316 -1.0979 1.2141 H 1 noname 0.0279 50 H18 -5.4116 0.5610 1.7122 H 1 noname 0.0279 51 H19 -5.3026 0.1520 -0.0137 H 1 noname 0.0279 52 H20 4.1311 4.5570 -0.8107 H 1 noname 0.2213 53 H21 0.6630 -3.2268 -5.4607 H 1 noname 0.0279 54 H22 1.3290 -4.8317 -5.8107 H 1 noname 0.0279 55 H23 -0.3859 -4.6538 -5.3807 H 1 noname 0.0279 56 H24 3.4071 -9.0797 2.9722 H 1 noname 0.2213 @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 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 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 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 39 1 30 16 22 2 31 16 40 1 32 17 23 1 33 17 41 1 34 17 42 1 35 18 24 2 36 18 43 1 37 19 25 2 38 19 44 1 39 20 26 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 1 44 22 47 1 45 23 28 2 46 23 29 1 47 24 30 1 48 24 25 1 49 25 48 1 50 26 31 2 51 26 32 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1