@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439897 81 88 1 SMALL USER_CHARGES @ATOM 1 S1 11.2683 -2.2288 6.5179 S.3 1 noname -0.1999 2 C1 10.9703 -3.8388 5.9469 C.2 1 noname 0.0381 3 C2 9.8422 -1.7368 5.6729 C.2 1 noname 0.0197 4 C3 11.8232 -4.9288 6.2300 C.2 1 noname 0.0010 5 C4 9.8032 -3.9938 5.1779 C.2 1 noname 0.0190 6 C5 9.1602 -2.7628 5.0039 C.2 1 noname 0.0012 7 C6 9.3852 -0.4107 5.6359 C.2 1 noname -0.0230 8 C7 13.0422 -4.7508 6.9320 C.2 1 noname 0.0090 9 C8 11.4422 -6.2048 5.7650 C.2 1 noname -0.0248 10 C9 9.4441 -5.2738 4.6890 C.2 1 noname 0.0055 11 C10 7.9921 -2.4557 4.2729 C.2 1 noname -0.0374 12 C11 8.2221 -0.1066 4.9090 C.2 1 noname -0.0524 13 C12 14.0061 -3.8087 6.4971 C.2 1 noname 0.0537 14 C13 13.3271 -5.5327 8.0741 C.2 1 noname -0.0200 15 C14 10.2681 -6.3738 5.0120 C.2 1 noname -0.0215 16 N1 8.3161 -5.4767 3.9620 N.3 1 noname -0.1347 17 C15 7.5300 -1.1256 4.2310 C.2 1 noname -0.0550 18 O1 13.7771 -3.0696 5.3611 O.3 1 noname -0.1934 19 C16 15.2171 -3.6306 7.2062 C.2 1 noname 0.0217 20 C17 14.5301 -5.3636 8.7792 C.2 1 noname -0.0510 21 C18 8.2800 -6.0717 2.7420 C.2 1 noname 0.1298 22 C19 14.6401 -2.1116 4.8841 C.2 1 noname -0.0514 23 C20 16.1321 -2.6635 6.7242 C.2 1 noname 0.0918 24 C21 15.4710 -4.4136 8.3503 C.2 1 noname -0.0099 25 O2 9.3220 -6.4487 2.1580 O.2 1 noname -0.2757 26 C22 6.9949 -6.2967 2.0700 C.3 1 noname 0.0343 27 N2 14.2520 -1.4195 3.7612 N.3 1 noname -0.1049 28 C23 15.8440 -1.9055 5.5742 C.2 1 noname 0.0683 29 O3 17.2171 -2.4525 7.3113 O.2 1 noname -0.2932 30 C24 6.8829 -5.4676 0.7790 C.3 1 noname 0.0066 31 C25 15.0099 -0.3794 3.1262 C.3 1 noname 0.0286 32 C26 12.9949 -1.6934 3.1272 C.3 1 noname 0.0286 33 N3 6.5998 -4.0535 1.1051 N.3 1 noname -0.3002 34 C27 14.1689 0.9076 3.0853 C.3 1 noname 0.0599 35 C28 12.1518 -0.4093 3.1002 C.3 1 noname 0.0599 36 C29 5.1437 -3.8405 1.2591 C.3 1 noname 0.0116 37 C30 7.1128 -3.1624 0.0461 C.3 1 noname 0.0116 38 O4 12.9038 0.6346 2.4853 O.3 1 noname -0.3786 39 C31 4.8516 -2.3774 1.6192 C.3 1 noname 0.0188 40 C32 6.8417 -1.6973 0.4202 C.3 1 noname 0.0188 41 N4 5.4396 -1.5153 0.6412 N.3 1 noname -0.0590 42 C33 4.7105 -0.5852 -0.0447 C.2 1 noname 0.0857 43 N5 5.2945 0.2208 -0.9676 N.2 1 noname -0.2340 44 N6 3.3794 -0.4341 0.1783 N.2 1 noname -0.2340 45 C34 4.6014 1.1549 -1.6606 C.2 1 noname 0.0096 46 C35 2.6303 0.4808 -0.4815 C.2 1 noname 0.0096 47 C36 3.2283 1.3149 -1.4345 C.2 1 noname -0.0296 48 H1 9.8941 0.3243 6.1280 H 1 noname 0.0637 49 H2 12.0262 -7.0208 5.9571 H 1 noname 0.0630 50 H3 7.4790 -3.1757 3.7670 H 1 noname 0.0629 51 H4 7.8810 0.8543 4.8710 H 1 noname 0.0623 52 H5 12.6541 -6.2257 8.4062 H 1 noname 0.0630 53 H6 10.0190 -7.3078 4.6851 H 1 noname 0.0639 54 H7 7.4800 -5.1527 4.3290 H 1 noname 0.1371 55 H8 6.6900 -0.8936 3.7020 H 1 noname 0.0622 56 H9 14.7201 -5.9306 9.6052 H 1 noname 0.0623 57 H10 16.3410 -4.2995 8.8733 H 1 noname 0.0631 58 H11 6.9218 -7.3547 1.8171 H 1 noname 0.0374 59 H12 6.1738 -6.0456 2.7421 H 1 noname 0.0374 60 H13 16.5220 -1.2144 5.2622 H 1 noname 0.0702 61 H14 7.8168 -5.5535 0.2190 H 1 noname 0.0435 62 H15 6.0848 -5.8786 0.1570 H 1 noname 0.0435 63 H16 15.2319 -0.6824 2.1022 H 1 noname 0.0459 64 H17 15.9509 -0.1523 3.6212 H 1 noname 0.0459 65 H18 12.4158 -2.4714 3.6263 H 1 noname 0.0459 66 H19 13.1778 -2.0144 2.1002 H 1 noname 0.0459 67 H20 14.6898 1.6656 2.5013 H 1 noname 0.0580 68 H21 14.0199 1.2766 4.1014 H 1 noname 0.0580 69 H22 11.8957 -0.1213 4.1203 H 1 noname 0.0580 70 H23 11.2357 -0.5833 2.5353 H 1 noname 0.0580 71 H24 4.6266 -4.0844 0.3281 H 1 noname 0.0444 72 H25 4.7556 -4.4764 2.0542 H 1 noname 0.0444 73 H26 6.6307 -3.3894 -0.9068 H 1 noname 0.0444 74 H27 8.1897 -3.3004 -0.0578 H 1 noname 0.0444 75 H28 5.2896 -2.1673 2.5933 H 1 noname 0.0449 76 H29 3.7705 -2.2503 1.6982 H 1 noname 0.0449 77 H30 7.2317 -1.0603 -0.3747 H 1 noname 0.0449 78 H31 7.3807 -1.4643 1.3393 H 1 noname 0.0449 79 H32 5.0794 1.7409 -2.3446 H 1 noname 0.0841 80 H33 1.6333 0.5619 -0.2835 H 1 noname 0.0841 81 H34 2.6853 2.0120 -1.9435 H 1 noname 0.0655 @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 48 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 49 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 50 1 22 12 17 1 23 12 51 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 52 1 28 15 53 1 29 16 21 1 30 16 54 1 31 17 55 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 56 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 57 1 44 26 30 1 45 26 58 1 46 26 59 1 47 27 31 1 48 27 32 1 49 28 60 1 50 30 33 1 51 30 61 1 52 30 62 1 53 31 34 1 54 31 63 1 55 31 64 1 56 32 35 1 57 32 65 1 58 32 66 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 67 1 63 34 68 1 64 35 38 1 65 35 69 1 66 35 70 1 67 36 39 1 68 36 71 1 69 36 72 1 70 37 40 1 71 37 73 1 72 37 74 1 73 39 41 1 74 39 75 1 75 39 76 1 76 40 41 1 77 40 77 1 78 40 78 1 79 41 42 1 80 42 43 2 81 42 44 1 82 43 45 1 83 44 46 2 84 45 47 2 85 45 79 1 86 46 47 1 87 46 80 1 88 47 81 1 @SUBSTRUCTURE 1 noname 1