@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446206 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7132 -19.2892 5.9838 Cl 1 noname -0.0649 2 C1 1.9522 -18.2082 5.5669 C.2 1 noname 0.0372 3 C2 1.7421 -17.1301 4.6759 C.2 1 noname 0.0571 4 C3 3.2252 -18.4071 6.1319 C.2 1 noname -0.0143 5 F1 0.5600 -16.9510 4.1439 F 1 noname -0.1561 6 C4 2.8041 -16.2490 4.3449 C.2 1 noname 0.0088 7 C5 4.2802 -17.5391 5.8159 C.2 1 noname -0.0540 8 C6 4.0681 -16.4700 4.9330 C.2 1 noname -0.0387 9 C7 2.5951 -15.1129 3.3949 C.3 1 noname 0.0304 10 C8 3.2311 -15.2199 1.9909 C.3 1 noname 0.0964 11 C9 3.0831 -13.7208 3.8720 C.3 1 noname 0.0904 12 C10 4.6461 -15.6579 1.9330 C.2 1 noname 0.1418 13 C11 2.6460 -16.2579 1.1289 C.2 1 noname 0.0101 14 C12 3.0240 -13.7718 1.5019 C.3 1 noname 0.0269 15 N1 3.4400 -12.9598 2.6560 N.3 1 noname -0.3015 16 C13 2.0640 -12.9948 4.6471 C.2 1 noname 0.1396 17 O1 5.5950 -15.0428 2.4681 O.2 1 noname -0.2702 18 N2 4.8080 -16.7689 1.1950 N.3 1 noname -0.1088 19 C14 3.6290 -17.1468 0.7050 C.2 1 noname 0.0455 20 C15 1.3179 -16.4479 0.7140 C.2 1 noname -0.0254 21 C16 3.7940 -13.3887 0.2170 C.3 1 noname -0.0314 22 O2 2.2860 -12.7487 5.8541 O.2 1 noname -0.2694 23 N3 0.9269 -12.6447 3.9961 N.3 1 noname -0.1240 24 N4 3.3329 -18.1958 -0.0979 N.2 1 noname -0.2300 25 C17 1.0188 -17.5418 -0.1199 C.2 1 noname -0.0282 26 C18 3.2859 -12.1007 -0.4749 C.3 1 noname -0.0367 27 C19 -0.1821 -12.0026 4.4521 C.2 1 noname 0.0285 28 C20 2.0559 -18.4118 -0.5159 C.2 1 noname 0.0034 29 C21 4.2089 -11.8156 -1.6759 C.3 1 noname -0.0601 30 C22 1.8498 -12.2806 -1.0049 C.3 1 noname -0.0601 31 C23 3.3299 -10.8886 0.4751 C.3 1 noname -0.0601 32 C24 -1.2072 -11.8036 3.5031 C.2 1 noname 0.0394 33 C25 -0.3791 -11.5326 5.7692 C.2 1 noname -0.0101 34 O3 -1.0582 -12.2356 2.2211 O.3 1 noname -0.2692 35 C26 -2.3952 -11.1425 3.8602 C.2 1 noname 0.0294 36 C27 -1.5682 -10.8735 6.1233 C.2 1 noname -0.0101 37 C28 -1.3263 -13.6116 1.9401 C.3 1 noname 0.0424 38 C29 -2.5933 -10.6675 5.1743 C.2 1 noname 0.0034 39 C30 -3.7864 -10.0014 5.5294 C.2 1 noname 0.0844 40 O4 -3.9774 -9.5643 6.6864 O.2 1 noname -0.2597 41 O5 -4.7795 -9.8073 4.6334 O.3 1 noname -0.2191 42 H1 3.3951 -19.1821 6.7750 H 1 noname 0.0639 43 H2 5.2022 -17.6840 6.2290 H 1 noname 0.0623 44 H3 4.8481 -15.8489 4.7230 H 1 noname 0.0626 45 H4 1.5230 -15.0189 3.2089 H 1 noname 0.0389 46 H5 3.9871 -13.8138 4.4740 H 1 noname 0.0569 47 H6 1.9579 -13.6147 1.3400 H 1 noname 0.0479 48 H7 4.4631 -12.9557 2.6330 H 1 noname 0.1233 49 H8 5.6540 -17.2128 1.0291 H 1 noname 0.1386 50 H9 0.5828 -15.8068 1.0120 H 1 noname 0.0627 51 H10 3.7090 -14.2087 -0.4979 H 1 noname 0.0288 52 H11 4.8490 -13.2647 0.4660 H 1 noname 0.0288 53 H12 0.9029 -12.8947 3.0590 H 1 noname 0.1372 54 H13 0.0628 -17.7038 -0.4349 H 1 noname 0.0638 55 H14 1.8488 -19.2078 -1.1199 H 1 noname 0.0839 56 H15 4.1868 -12.6576 -2.3689 H 1 noname 0.0236 57 H16 5.2329 -11.6656 -1.3319 H 1 noname 0.0236 58 H17 3.8758 -10.9175 -2.1989 H 1 noname 0.0236 59 H18 1.1427 -12.3596 -0.1788 H 1 noname 0.0236 60 H19 1.7898 -13.1826 -1.6158 H 1 noname 0.0236 61 H20 1.5718 -11.4205 -1.6149 H 1 noname 0.0236 62 H21 4.3219 -10.7995 0.9182 H 1 noname 0.0236 63 H22 2.5908 -11.0075 1.2671 H 1 noname 0.0236 64 H23 3.1038 -9.9765 -0.0788 H 1 noname 0.0236 65 H24 0.3358 -11.6606 6.4823 H 1 noname 0.0640 66 H25 -3.1183 -11.0115 3.1502 H 1 noname 0.0659 67 H26 -1.6813 -10.5424 7.0834 H 1 noname 0.0631 68 H27 -1.1603 -13.7946 0.8791 H 1 noname 0.0535 69 H28 -0.6633 -14.2586 2.5172 H 1 noname 0.0535 70 H29 -2.3633 -13.8496 2.1822 H 1 noname 0.0535 71 H30 -5.5546 -9.3373 5.0054 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 2 25 13 20 1 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 19 1 33 18 49 1 34 19 24 1 35 20 25 2 36 20 50 1 37 21 26 1 38 21 51 1 39 21 52 1 40 23 27 1 41 23 53 1 42 24 28 2 43 25 28 1 44 25 54 1 45 26 29 1 46 26 30 1 47 26 31 1 48 27 32 2 49 27 33 1 50 28 55 1 51 29 56 1 52 29 57 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 31 63 1 59 31 64 1 60 32 34 1 61 32 35 1 62 33 36 2 63 33 65 1 64 34 37 1 65 35 38 2 66 35 66 1 67 36 38 1 68 36 67 1 69 37 68 1 70 37 69 1 71 37 70 1 72 38 39 1 73 39 40 2 74 39 41 1 75 41 71 1 @SUBSTRUCTURE 1 noname 1