@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3999 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 2.6123 -0.4500 1.4407 S.3 1 noname -0.0620 2 S2 2.7433 -2.3230 2.3118 S.3 1 noname -0.0620 3 C1 0.9173 -0.1230 1.5727 C.2 1 noname -0.0618 4 C2 2.5182 -1.9689 3.9918 C.2 1 noname -0.0618 5 N1 0.0002 -1.0029 2.0158 N.3 1 noname -0.0420 6 C3 0.2932 1.0910 1.2848 C.2 1 noname 0.0016 7 N2 2.6882 -0.7578 4.5529 N.3 1 noname -0.0420 8 C4 2.0961 -2.8758 4.9649 C.2 1 noname 0.0016 9 C5 -1.2007 -0.4108 2.0248 C.2 1 noname -0.0745 10 C6 -1.0558 0.9001 1.5728 C.2 1 noname -0.0234 11 C7 0.9421 2.3201 0.7978 C.3 1 noname -0.0165 12 C8 2.4041 -0.8428 5.8599 C.2 1 noname -0.0745 13 C9 2.0331 -2.1538 6.1529 C.2 1 noname -0.0234 14 C10 1.7441 -4.2888 4.7469 C.3 1 noname -0.0165 15 C11 -2.4538 -0.9167 2.4038 C.2 1 noname -0.0426 16 C12 -2.1638 1.7591 1.4779 C.2 1 noname -0.0386 17 C13 0.9621 3.4191 1.8829 C.3 1 noname 0.0255 18 C14 2.4291 0.1471 6.8539 C.2 1 noname -0.0426 19 C15 1.6641 -2.5267 7.4570 C.2 1 noname -0.0386 20 C16 0.4740 -4.4147 3.8750 C.3 1 noname 0.0255 21 C17 -3.5728 -0.0637 2.3139 C.2 1 noname -0.0511 22 C18 -3.4289 1.2632 1.8540 C.2 1 noname -0.0539 23 C19 1.6310 4.6582 1.4449 C.2 1 noname 0.0403 24 C20 2.0660 -0.2147 8.1670 C.2 1 noname -0.0511 25 C21 1.6860 -1.5416 8.4660 C.2 1 noname -0.0539 26 C22 0.0650 -5.8086 3.6321 C.2 1 noname 0.0403 27 O1 2.0889 4.7252 0.2810 O.2 1 noname -0.2957 28 N3 1.7610 5.7312 2.2789 N.3 1 noname -0.0746 29 O2 0.7460 -6.7395 4.1201 O.2 1 noname -0.2957 30 N4 -1.0390 -6.1036 2.8831 N.3 1 noname -0.0746 31 C23 2.4159 6.9122 1.8140 C.3 1 noname -0.0061 32 C24 1.2539 5.6872 3.6140 C.3 1 noname -0.0061 33 C25 -1.4010 -7.4685 2.6672 C.3 1 noname -0.0061 34 C26 -1.8370 -5.0645 2.3142 C.3 1 noname -0.0061 35 H1 0.1822 -1.9138 2.2918 H 1 noname 0.1533 36 H2 2.9651 0.0451 4.0859 H 1 noname 0.1533 37 H3 0.4061 2.6791 -0.0830 H 1 noname 0.0322 38 H4 1.9700 2.0951 0.5089 H 1 noname 0.0322 39 H5 2.5790 -4.7927 4.2570 H 1 noname 0.0322 40 H6 1.5600 -4.7757 5.7060 H 1 noname 0.0322 41 H7 -2.5518 -1.8767 2.7349 H 1 noname 0.0642 42 H8 -2.0589 2.7182 1.1440 H 1 noname 0.0629 43 H9 -0.0609 3.6652 2.1659 H 1 noname 0.0364 44 H10 1.4890 3.0362 2.7589 H 1 noname 0.0364 45 H11 2.7020 1.1052 6.6330 H 1 noname 0.0642 46 H12 1.3860 -3.4836 7.6720 H 1 noname 0.0629 47 H13 -0.3469 -3.8966 4.3741 H 1 noname 0.0364 48 H14 0.6540 -3.9427 2.9090 H 1 noname 0.0364 49 H15 -4.4948 -0.4096 2.5830 H 1 noname 0.0623 50 H16 -4.2479 1.8693 1.7930 H 1 noname 0.0622 51 H17 2.0769 0.4873 8.9070 H 1 noname 0.0623 52 H18 1.4230 -1.7896 9.4201 H 1 noname 0.0622 53 H19 2.4519 7.6803 2.5870 H 1 noname 0.0399 54 H20 3.4389 6.6743 1.5170 H 1 noname 0.0399 55 H21 1.8808 7.3153 0.9521 H 1 noname 0.0399 56 H22 1.4358 6.6263 4.1380 H 1 noname 0.0399 57 H23 0.1778 5.5093 3.5971 H 1 noname 0.0399 58 H24 1.7428 4.8863 4.1700 H 1 noname 0.0399 59 H25 -2.3031 -7.5515 2.0612 H 1 noname 0.0399 60 H26 -0.5901 -7.9864 2.1522 H 1 noname 0.0399 61 H27 -1.5831 -7.9575 3.6262 H 1 noname 0.0399 62 H28 -2.6731 -5.4734 1.7463 H 1 noname 0.0399 63 H29 -2.2391 -4.4294 3.1053 H 1 noname 0.0399 64 H30 -1.2321 -4.4564 1.6403 H 1 noname 0.0399 @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 35 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 36 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 37 1 21 11 38 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 39 1 27 14 40 1 28 15 21 2 29 15 41 1 30 16 22 2 31 16 42 1 32 17 23 1 33 17 43 1 34 17 44 1 35 18 24 2 36 18 45 1 37 19 25 2 38 19 46 1 39 20 26 1 40 20 47 1 41 20 48 1 42 21 22 1 43 21 49 1 44 22 50 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 51 1 49 25 52 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 32 1 54 30 33 1 55 30 34 1 56 31 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1