@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439888 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 9.9013 -6.0228 0.8076 S.3 1 noname -0.1998 2 C1 8.1763 -5.9668 0.6316 C.2 1 noname 0.0381 3 C2 9.9492 -4.3688 0.3026 C.2 1 noname 0.0198 4 C3 7.3242 -7.0607 0.9037 C.2 1 noname 0.0011 5 C4 7.6672 -4.7208 0.2257 C.2 1 noname 0.0191 6 C5 8.7012 -3.8008 0.0197 C.2 1 noname 0.0013 7 C6 11.1322 -3.6218 0.1837 C.2 1 noname -0.0230 8 C7 7.8392 -8.3176 1.3197 C.2 1 noname 0.0090 9 C8 5.9332 -6.8676 0.7488 C.2 1 noname -0.0248 10 C9 6.2712 -4.5337 0.1048 C.2 1 noname 0.0055 11 C10 8.6292 -2.4558 -0.4022 C.2 1 noname -0.0373 12 C11 11.0581 -2.2808 -0.2311 C.2 1 noname -0.0523 13 C12 7.3291 -8.9875 2.4607 C.2 1 noname 0.0537 14 C13 8.8771 -8.9345 0.5848 C.2 1 noname -0.0200 15 C14 5.4142 -5.6236 0.3548 C.2 1 noname -0.0214 16 N1 5.7242 -3.3387 -0.2151 N.3 1 noname -0.1316 17 C15 9.8101 -1.6998 -0.5241 C.2 1 noname -0.0549 18 O1 6.3241 -8.4135 3.2068 O.3 1 noname -0.1934 19 C16 7.8551 -10.2404 2.8578 C.2 1 noname 0.0217 20 C17 9.4011 -10.1764 0.9748 C.2 1 noname -0.0510 21 C18 5.1921 -2.4807 0.6899 C.2 1 noname 0.1367 22 C19 5.7721 -9.0004 4.3238 C.2 1 noname -0.0514 23 C20 7.3101 -10.8573 4.0078 C.2 1 noname 0.0918 24 C21 8.8940 -10.8273 2.1088 C.2 1 noname -0.0099 25 O2 4.7341 -1.3987 0.2629 O.2 1 noname -0.2709 26 C22 5.1371 -2.7567 2.1368 C.3 1 noname 0.0728 27 N2 4.7601 -8.3234 4.9629 N.3 1 noname -0.1049 28 C23 6.2751 -10.2433 4.7349 C.2 1 noname 0.0683 29 O3 7.7300 -11.9662 4.4088 O.2 1 noname -0.2932 30 N3 6.5030 -2.9096 2.6959 N.3 1 noname -0.2935 31 C24 4.0861 -8.7653 6.1508 C.3 1 noname 0.0286 32 C25 4.2931 -7.0604 4.4699 C.3 1 noname 0.0286 33 C26 6.4679 -3.8475 3.8369 C.3 1 noname 0.0113 34 C27 7.0799 -1.5916 3.0409 C.3 1 noname 0.0000 35 C28 4.2510 -7.7043 7.2499 C.3 1 noname 0.0599 36 C29 4.4650 -5.9963 5.5639 C.3 1 noname 0.0599 37 C30 7.8448 -4.1345 4.4529 C.3 1 noname 0.0080 38 C31 8.6108 -1.6715 3.1579 C.3 1 noname -0.0278 39 O4 3.8220 -6.4353 6.7579 O.3 1 noname -0.3786 40 N4 8.2678 -3.0014 5.2859 N.3 1 noname -0.3153 41 C32 9.1027 -2.0255 4.5709 C.3 1 noname -0.0035 42 H1 12.0351 -4.0477 0.3957 H 1 noname 0.0637 43 H2 5.2842 -7.6355 0.9278 H 1 noname 0.0630 44 H3 7.7361 -2.0148 -0.6181 H 1 noname 0.0629 45 H4 11.9100 -1.7268 -0.3211 H 1 noname 0.0623 46 H5 9.2560 -8.4844 -0.2510 H 1 noname 0.0630 47 H6 4.4042 -5.5086 0.2649 H 1 noname 0.0639 48 H7 5.7401 -3.0627 -1.1440 H 1 noname 0.1371 49 H8 9.7610 -0.7258 -0.8251 H 1 noname 0.0622 50 H9 10.1500 -10.6073 0.4319 H 1 noname 0.0623 51 H10 9.2839 -11.7312 2.3829 H 1 noname 0.0631 52 H11 4.5590 -3.6716 2.2729 H 1 noname 0.0527 53 H12 4.6110 -1.9496 2.6499 H 1 noname 0.0527 54 H13 5.9061 -10.7202 5.5539 H 1 noname 0.0702 55 H14 4.4480 -9.7132 6.5409 H 1 noname 0.0459 56 H15 3.0231 -8.8772 5.9309 H 1 noname 0.0459 57 H16 4.8190 -6.7263 3.5750 H 1 noname 0.0459 58 H17 3.2331 -7.1453 4.2260 H 1 noname 0.0459 59 H18 5.7999 -3.4665 4.6109 H 1 noname 0.0443 60 H19 6.0769 -4.7995 3.4780 H 1 noname 0.0443 61 H20 6.6458 -1.2065 3.9649 H 1 noname 0.0431 62 H21 6.8588 -0.8865 2.2380 H 1 noname 0.0431 63 H22 5.2999 -7.6462 7.5459 H 1 noname 0.0580 64 H23 3.6490 -7.9782 8.1169 H 1 noname 0.0580 65 H24 5.5269 -5.8393 5.7570 H 1 noname 0.0580 66 H25 4.0170 -5.0583 5.2350 H 1 noname 0.0580 67 H26 8.5748 -4.3614 3.6750 H 1 noname 0.0441 68 H27 7.7488 -5.0064 5.1009 H 1 noname 0.0441 69 H28 9.0357 -0.7055 2.8829 H 1 noname 0.0292 70 H29 8.9827 -2.4165 2.4570 H 1 noname 0.0292 71 H30 7.4167 -2.5164 5.5790 H 1 noname 0.1222 72 H31 10.1176 -2.4174 4.4939 H 1 noname 0.0428 73 H32 9.1327 -1.1134 5.1679 H 1 noname 0.0428 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 55 1 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 37 1 59 33 59 1 60 33 60 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 39 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 38 41 1 74 38 69 1 75 38 70 1 76 40 41 1 77 40 71 1 78 41 72 1 79 41 73 1 @SUBSTRUCTURE 1 noname 1