@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446444 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.4636 -14.4960 -1.1508 Cl 1 noname -0.0784 2 C1 16.8445 -14.3029 0.4892 C.2 1 noname 0.0019 3 C2 16.0625 -13.5729 1.4272 C.2 1 noname 0.0183 4 C3 18.1115 -14.7979 0.8692 C.2 1 noname 0.0146 5 N1 14.7995 -13.0529 1.3242 N.3 1 noname 0.0119 6 C4 16.6414 -13.2779 2.6762 C.2 1 noname -0.0329 7 C5 18.6524 -14.5758 2.1542 C.2 1 noname -0.0251 8 C6 13.7454 -13.3308 0.5123 C.2 1 noname 0.0360 9 C7 17.9064 -13.7628 3.0343 C.2 1 noname -0.0141 10 C8 19.9383 -15.0557 2.5462 C.2 1 noname 0.0110 11 N2 13.6804 -14.3817 -0.3506 N.2 1 noname -0.2591 12 C9 12.6164 -12.4968 0.6463 C.2 1 noname 0.0074 13 O1 20.4873 -14.4777 3.5143 O.2 1 noname -0.2953 14 N3 20.6543 -16.0877 1.9763 N.3 1 noname -0.0680 15 C10 12.6063 -14.6607 -1.1325 C.2 1 noname 0.0119 16 C11 11.4714 -12.7497 -0.1385 C.2 1 noname 0.0351 17 C12 22.0742 -16.1796 2.1723 C.3 1 noname 0.0085 18 C13 20.0743 -17.1766 1.2424 C.3 1 noname 0.0085 19 C14 11.4913 -13.8206 -1.0255 C.2 1 noname -0.0219 20 N4 10.2733 -12.1087 -0.2385 N.3 1 noname -0.1545 21 C15 22.4382 -17.4766 2.9104 C.3 1 noname -0.0133 22 C16 20.4022 -18.5145 1.9244 C.3 1 noname -0.0133 23 C17 10.2792 -13.8356 -1.6824 C.2 1 noname -0.0003 24 C18 9.5243 -12.7806 -1.1684 C.2 1 noname -0.0025 25 C19 9.9293 -10.9636 0.4435 C.2 1 noname 0.1303 26 C20 21.9181 -18.6835 2.1194 C.3 1 noname 0.0597 27 C21 8.1842 -12.5805 -1.5744 C.2 1 noname 0.0194 28 O2 8.8972 -10.3196 0.1555 O.2 1 noname -0.2247 29 O3 10.7342 -10.4736 1.4315 O.3 1 noname -0.1780 30 O4 22.6130 -18.7475 0.8725 O.3 1 noname -0.3812 31 C22 7.6502 -12.7785 -2.8423 C.2 1 noname 0.0334 32 C23 7.0872 -12.2245 -0.8033 C.2 1 noname -0.0565 33 C24 10.4902 -9.2665 2.1665 C.3 1 noname 0.0713 34 C25 22.4150 -19.8904 0.0446 C.3 1 noname 0.0359 35 N5 6.3302 -12.5294 -2.8122 N.2 1 noname -0.2926 36 N6 6.0062 -12.2014 -1.6003 N.3 1 noname -0.0169 37 C26 9.1642 -9.3245 2.9485 C.3 1 noname -0.0356 38 C27 11.6421 -9.1575 3.1786 C.3 1 noname -0.0356 39 C28 10.5301 -8.0285 1.2506 C.3 1 noname -0.0356 40 C29 4.6841 -11.8813 -1.2022 C.3 1 noname -0.0366 41 H1 18.6794 -15.2848 0.1742 H 1 noname 0.0646 42 H2 14.5934 -12.3898 2.0013 H 1 noname 0.1357 43 H3 16.1254 -12.7198 3.3593 H 1 noname 0.0640 44 H4 18.2724 -13.5348 3.9603 H 1 noname 0.0631 45 H5 12.6433 -11.7197 1.3034 H 1 noname 0.0676 46 H6 12.6163 -15.4546 -1.7735 H 1 noname 0.0847 47 H7 22.4802 -15.3386 2.7394 H 1 noname 0.0436 48 H8 22.5611 -16.1826 1.1964 H 1 noname 0.0436 49 H9 18.9882 -17.1306 1.2014 H 1 noname 0.0436 50 H10 20.4692 -17.1816 0.2254 H 1 noname 0.0436 51 H11 23.5211 -17.5475 3.0104 H 1 noname 0.0306 52 H12 21.9871 -17.4665 3.9034 H 1 noname 0.0306 53 H13 20.0101 -19.3355 1.3254 H 1 noname 0.0306 54 H14 19.9172 -18.5395 2.9014 H 1 noname 0.0306 55 H15 9.9822 -14.5175 -2.3824 H 1 noname 0.0650 56 H16 22.1120 -19.5915 2.6914 H 1 noname 0.0603 57 H17 8.1731 -13.0644 -3.6712 H 1 noname 0.0863 58 H18 7.0921 -12.0294 0.1986 H 1 noname 0.0816 59 H19 23.0979 -19.8364 -0.8033 H 1 noname 0.0529 60 H20 22.6199 -20.7994 0.6106 H 1 noname 0.0529 61 H21 21.3910 -19.9124 -0.3263 H 1 noname 0.0529 62 H22 9.0891 -8.4644 3.6156 H 1 noname 0.0259 63 H23 8.3171 -9.3094 2.2636 H 1 noname 0.0259 64 H24 9.1301 -10.2405 3.5396 H 1 noname 0.0259 65 H25 11.5361 -8.2484 3.7716 H 1 noname 0.0259 66 H26 11.6291 -10.0224 3.8436 H 1 noname 0.0259 67 H27 12.5951 -9.1315 2.6497 H 1 noname 0.0259 68 H28 10.4901 -7.1204 1.8536 H 1 noname 0.0259 69 H29 11.4530 -8.0335 0.6716 H 1 noname 0.0259 70 H30 9.6801 -8.0345 0.5676 H 1 noname 0.0259 71 H31 4.0311 -12.7313 -1.4062 H 1 noname 0.0453 72 H32 4.3351 -11.0193 -1.7712 H 1 noname 0.0453 73 H33 4.6381 -11.6463 -0.1372 H 1 noname 0.0453 @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 41 1 8 5 8 1 9 5 42 1 10 6 9 2 11 6 43 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 44 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 45 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 46 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 47 1 30 17 48 1 31 18 22 1 32 18 49 1 33 18 50 1 34 19 23 1 35 20 24 1 36 20 25 1 37 21 26 1 38 21 51 1 39 21 52 1 40 22 26 1 41 22 53 1 42 22 54 1 43 23 24 2 44 23 55 1 45 24 27 1 46 25 28 2 47 25 29 1 48 26 30 1 49 26 56 1 50 27 31 1 51 27 32 2 52 29 33 1 53 30 34 1 54 31 35 2 55 31 57 1 56 32 36 1 57 32 58 1 58 33 37 1 59 33 38 1 60 33 39 1 61 34 59 1 62 34 60 1 63 34 61 1 64 35 36 1 65 36 40 1 66 37 62 1 67 37 63 1 68 37 64 1 69 38 65 1 70 38 66 1 71 38 67 1 72 39 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 40 73 1 @SUBSTRUCTURE 1 noname 1