@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4000 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.2335 -0.0892 1.7865 S.3 1 noname -0.0620 2 S2 2.0905 -2.0373 2.4736 S.3 1 noname -0.0620 3 C1 0.5884 0.3878 1.5356 C.2 1 noname -0.0618 4 C2 2.0564 -1.8722 4.1967 C.2 1 noname -0.0618 5 N1 -0.4806 -0.4131 1.6997 N.3 1 noname -0.0420 6 C3 0.1623 1.6549 1.1346 C.2 1 noname 0.0016 7 N2 2.1283 -0.7051 4.8608 N.3 1 noname -0.0420 8 C4 1.9433 -2.9212 5.1118 C.2 1 noname 0.0016 9 C5 -1.5897 0.2819 1.4107 C.2 1 noname -0.0745 10 C6 -1.2248 1.5780 1.0507 C.2 1 noname -0.0234 11 C7 1.0113 2.8230 0.8527 C.3 1 noname -0.0165 12 C8 2.0733 -0.9511 6.1769 C.2 1 noname -0.0745 13 C9 1.9553 -2.3271 6.3709 C.2 1 noname -0.0234 14 C10 1.8213 -4.3532 4.7899 C.3 1 noname -0.0165 15 C11 -2.9358 -0.1160 1.4238 C.2 1 noname -0.0426 16 C12 -2.1919 2.5271 0.6807 C.2 1 noname -0.0386 17 C13 0.8102 3.9331 1.9058 C.3 1 noname 0.0257 18 C14 2.1172 -0.0640 7.2640 C.2 1 noname -0.0426 19 C15 1.8782 -2.8711 7.6651 C.2 1 noname -0.0386 20 C16 3.1213 -4.9102 4.1739 C.3 1 noname 0.0257 21 C17 -3.9169 0.8270 1.0558 C.2 1 noname -0.0511 22 C18 -3.5470 2.1392 0.6847 C.2 1 noname -0.0539 23 C19 1.6892 5.0793 1.6488 C.2 1 noname 0.1288 24 C20 2.0412 -0.5979 8.5662 C.2 1 noname -0.0511 25 C21 1.9211 -1.9910 8.7652 C.2 1 noname -0.0539 26 C22 2.9752 -6.3292 3.8269 C.2 1 noname 0.1288 27 O1 2.5482 5.3804 2.5079 O.2 1 noname -0.2760 28 N3 1.5501 5.7564 0.4808 N.3 1 noname -0.1399 29 O2 2.1191 -6.6421 2.9690 O.2 1 noname -0.2760 30 N4 3.7852 -7.2392 4.4250 N.3 1 noname -0.1399 31 C23 2.2831 6.8225 0.0668 C.2 1 noname -0.0225 32 C24 3.7901 -8.5852 4.2321 C.2 1 noname -0.0225 33 C25 2.7151 7.8536 0.9299 C.2 1 noname -0.0368 34 C26 2.5801 6.9146 -1.3071 C.2 1 noname -0.0368 35 C27 2.6290 -9.3442 3.9652 C.2 1 noname -0.0368 36 C28 5.0251 -9.2521 4.3562 C.2 1 noname -0.0368 37 C29 3.4481 8.9427 0.4300 C.2 1 noname -0.0546 38 C30 3.3141 8.0027 -1.8090 C.2 1 noname -0.0546 39 C31 2.7069 -10.7382 3.8032 C.2 1 noname -0.0546 40 C32 5.1041 -10.6461 4.1982 C.2 1 noname -0.0546 41 C33 3.7491 9.0178 -0.9409 C.2 1 noname -0.0625 42 C34 3.9449 -11.3891 3.9203 C.2 1 noname -0.0625 43 H1 -0.4517 -1.3430 1.9727 H 1 noname 0.1533 44 H2 2.2083 0.1719 4.4539 H 1 noname 0.1533 45 H3 0.7662 3.2031 -0.1412 H 1 noname 0.0322 46 H4 2.0603 2.5201 0.8577 H 1 noname 0.0322 47 H5 0.9952 -4.4832 4.0879 H 1 noname 0.0322 48 H6 1.5932 -4.9162 5.6970 H 1 noname 0.0322 49 H7 -3.1989 -1.0650 1.6909 H 1 noname 0.0642 50 H8 -1.9229 3.4742 0.4098 H 1 noname 0.0629 51 H9 1.0302 3.5312 2.8969 H 1 noname 0.0364 52 H10 -0.2228 4.2812 1.8928 H 1 noname 0.0364 53 H11 2.2041 0.9411 7.1161 H 1 noname 0.0642 54 H12 1.7941 -3.8781 7.8091 H 1 noname 0.0629 55 H13 3.9362 -4.7911 4.8900 H 1 noname 0.0364 56 H14 3.3702 -4.3601 3.2649 H 1 noname 0.0364 57 H15 -4.9021 0.5611 1.0559 H 1 noname 0.0623 58 H16 -4.2661 2.8113 0.4168 H 1 noname 0.0622 59 H17 2.0721 0.0271 9.3723 H 1 noname 0.0623 60 H18 1.8671 -2.3640 9.7133 H 1 noname 0.0622 61 H19 0.8900 5.4134 -0.1411 H 1 noname 0.1370 62 H20 4.4551 -6.8871 5.0311 H 1 noname 0.1370 63 H21 2.4931 7.8176 1.9261 H 1 noname 0.0639 64 H22 2.2660 6.1836 -1.9480 H 1 noname 0.0639 65 H23 1.7199 -8.8871 3.8942 H 1 noname 0.0639 66 H24 5.8741 -8.7231 4.5613 H 1 noname 0.0639 67 H25 3.7601 9.6818 1.0611 H 1 noname 0.0623 68 H26 3.5300 8.0578 -2.8051 H 1 noname 0.0623 69 H27 1.8618 -11.2771 3.6073 H 1 noname 0.0623 70 H28 6.0031 -11.1201 4.2883 H 1 noname 0.0623 71 H29 4.2801 9.8089 -1.3049 H 1 noname 0.0622 72 H30 4.0019 -12.4021 3.8063 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 43 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 44 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 45 1 21 11 46 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 47 1 27 14 48 1 28 15 21 2 29 15 49 1 30 16 22 2 31 16 50 1 32 17 23 1 33 17 51 1 34 17 52 1 35 18 24 2 36 18 53 1 37 19 25 2 38 19 54 1 39 20 26 1 40 20 55 1 41 20 56 1 42 21 22 1 43 21 57 1 44 22 58 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 59 1 49 25 60 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 61 1 54 30 32 1 55 30 62 1 56 31 33 2 57 31 34 1 58 32 35 2 59 32 36 1 60 33 37 1 61 33 63 1 62 34 38 2 63 34 64 1 64 35 39 1 65 35 65 1 66 36 40 2 67 36 66 1 68 37 41 2 69 37 67 1 70 38 41 1 71 38 68 1 72 39 42 2 73 39 69 1 74 40 42 1 75 40 70 1 76 41 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1