@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439877 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 15.4566 -2.5198 1.2593 S.3 1 noname -0.1998 2 C1 14.2365 -3.4938 2.0174 C.2 1 noname 0.0381 3 C2 15.7466 -3.8348 0.1753 C.2 1 noname 0.0198 4 C3 13.4555 -3.0538 3.1095 C.2 1 noname 0.0011 5 C4 14.0805 -4.7788 1.4694 C.2 1 noname 0.0191 6 C5 14.9615 -4.9738 0.4004 C.2 1 noname 0.0013 7 C6 16.6966 -3.7968 -0.8576 C.2 1 noname -0.0230 8 C7 13.5594 -1.7317 3.6146 C.2 1 noname 0.0090 9 C8 12.5434 -3.9677 3.6816 C.2 1 noname -0.0248 10 C9 13.1154 -5.6618 2.0125 C.2 1 noname 0.0055 11 C10 15.1445 -6.1118 -0.4145 C.2 1 noname -0.0373 12 C11 16.8645 -4.9258 -1.6775 C.2 1 noname -0.0523 13 C12 13.4294 -0.6066 2.7636 C.2 1 noname 0.0537 14 C13 13.7704 -1.5156 4.9946 C.2 1 noname -0.0200 15 C14 12.3813 -5.2558 3.1436 C.2 1 noname -0.0214 16 N1 12.8324 -6.8778 1.4915 N.3 1 noname -0.1317 17 C15 16.0925 -6.0808 -1.4535 C.2 1 noname -0.0549 18 O1 13.1813 -0.7826 1.4226 O.3 1 noname -0.1934 19 C16 13.5303 0.7074 3.2806 C.2 1 noname 0.0217 20 C17 13.8683 -0.2146 5.5127 C.2 1 noname -0.0510 21 C18 11.9933 -7.0837 0.4445 C.2 1 noname 0.1365 22 C19 13.0803 0.2514 0.5216 C.2 1 noname -0.0514 23 C20 13.3993 1.7884 2.3777 C.2 1 noname 0.0918 24 C21 13.7513 0.8944 4.6607 C.2 1 noname -0.0099 25 O2 11.8183 -8.2657 0.0746 O.2 1 noname -0.2710 26 C22 11.3312 -5.9987 -0.3004 C.3 1 noname 0.0703 27 N2 12.8732 -0.0794 -0.7963 N.3 1 noname -0.1049 28 C23 13.1812 1.5635 1.0066 C.2 1 noname 0.0683 29 O3 13.4783 2.9745 2.7727 O.2 1 noname -0.2932 30 N3 10.3662 -5.2946 0.5586 N.3 1 noname -0.3072 31 C24 12.7271 0.8565 -1.8733 C.3 1 noname 0.0286 32 C25 12.8002 -1.4514 -1.2073 C.3 1 noname 0.0286 33 C26 9.9731 -4.0175 -0.0503 C.3 1 noname 0.0113 34 C27 13.8131 0.5876 -2.9273 C.3 1 noname 0.0599 35 C28 13.8962 -1.7234 -2.2493 C.3 1 noname 0.0599 36 C29 9.0341 -3.2635 0.9037 C.3 1 noname 0.0222 37 O4 13.7751 -0.7843 -3.3153 O.3 1 noname -0.3786 38 N4 8.7000 -1.9384 0.3507 N.3 1 noname -0.2993 39 C30 7.6970 -4.0024 1.0928 C.3 1 noname -0.0351 40 C31 7.3599 -1.6354 0.8708 C.3 1 noname -0.0014 41 C32 9.6890 -0.9153 0.7437 C.3 1 noname -0.0043 42 C33 6.6199 -2.9674 0.7678 C.3 1 noname -0.0389 43 C34 9.4749 0.3786 -0.0501 C.3 1 noname -0.0524 44 H1 17.2575 -2.9587 -1.0105 H 1 noname 0.0637 45 H2 11.9693 -3.6927 4.4806 H 1 noname 0.0630 46 H3 14.6064 -6.9628 -0.2625 H 1 noname 0.0629 47 H4 17.5505 -4.9097 -2.4325 H 1 noname 0.0623 48 H5 13.8623 -2.3076 5.6337 H 1 noname 0.0630 49 H6 11.6952 -5.8877 3.5597 H 1 noname 0.0639 50 H7 13.2263 -7.6577 1.9125 H 1 noname 0.1371 51 H8 16.2225 -6.9007 -2.0465 H 1 noname 0.0622 52 H9 14.0253 -0.0745 6.5107 H 1 noname 0.0623 53 H10 13.8252 1.8355 5.0498 H 1 noname 0.0631 54 H11 10.8002 -6.4146 -1.1573 H 1 noname 0.0525 55 H12 12.0952 -5.3096 -0.6643 H 1 noname 0.0525 56 H13 13.1011 2.3666 0.3867 H 1 noname 0.0702 57 H14 10.8531 -5.0555 1.4227 H 1 noname 0.1227 58 H15 11.7491 0.7096 -2.3353 H 1 noname 0.0459 59 H16 12.7991 1.8976 -1.5693 H 1 noname 0.0459 60 H17 12.9272 -2.1584 -0.3862 H 1 noname 0.0459 61 H18 11.8271 -1.6344 -1.6653 H 1 noname 0.0459 62 H19 9.4661 -4.1955 -1.0002 H 1 noname 0.0444 63 H20 10.8621 -3.4125 -0.2262 H 1 noname 0.0444 64 H21 14.7931 0.8216 -2.5082 H 1 noname 0.0580 65 H22 13.6391 1.2156 -3.8013 H 1 noname 0.0580 66 H23 14.8752 -1.6203 -1.7812 H 1 noname 0.0580 67 H24 13.7891 -2.7364 -2.6382 H 1 noname 0.0580 68 H25 9.5140 -3.1554 1.8788 H 1 noname 0.0480 69 H26 7.6090 -4.8584 0.4218 H 1 noname 0.0283 70 H27 7.6010 -4.3334 2.1269 H 1 noname 0.0283 71 H28 7.4069 -1.3253 1.9168 H 1 noname 0.0430 72 H29 6.8649 -0.8703 0.2728 H 1 noname 0.0430 73 H30 10.6900 -1.2833 0.5308 H 1 noname 0.0427 74 H31 9.6189 -0.7033 1.8118 H 1 noname 0.0427 75 H32 6.2629 -3.1113 -0.2521 H 1 noname 0.0280 76 H33 5.7889 -3.0173 1.4719 H 1 noname 0.0280 77 H34 8.4939 0.7977 0.1748 H 1 noname 0.0243 78 H35 9.5419 0.1667 -1.1181 H 1 noname 0.0243 79 H36 10.2419 1.1027 0.2208 H 1 noname 0.0243 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 31 59 1 55 32 35 1 56 32 60 1 57 32 61 1 58 33 36 1 59 33 62 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 39 1 69 36 68 1 70 38 40 1 71 38 41 1 72 39 42 1 73 39 69 1 74 39 70 1 75 40 42 1 76 40 71 1 77 40 72 1 78 41 43 1 79 41 73 1 80 41 74 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1