@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443996 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5307 -1.9471 1.0617 Cl 1 noname -0.0642 2 C1 1.8158 -1.8591 -0.0392 C.2 1 noname 0.0349 3 C2 1.6597 -1.2870 -1.3212 C.2 1 noname 0.0270 4 C3 3.0728 -2.3671 0.3457 C.2 1 noname -0.0097 5 F1 0.5176 -0.8000 -1.7272 F 1 noname -0.1617 6 C4 2.7587 -1.2230 -2.1973 C.2 1 noname -0.0008 7 C5 4.1718 -2.3170 -0.5372 C.2 1 noname -0.0240 8 C6 4.0078 -1.7290 -1.8042 C.2 1 noname -0.0392 9 N1 5.4068 -2.7650 -0.1961 N.3 1 noname 0.0049 10 C7 5.7048 -3.9670 0.3729 C.2 1 noname 0.0442 11 N2 4.7277 -4.8720 0.6389 N.2 1 noname -0.2405 12 C8 7.0438 -4.2950 0.6799 C.2 1 noname -0.0127 13 C9 4.9807 -6.0790 1.1940 C.2 1 noname 0.0481 14 C10 7.2818 -5.5640 1.2620 C.2 1 noname 0.0543 15 C11 8.1349 -3.4339 0.4410 C.2 1 noname 0.0174 16 N3 6.2547 -6.4120 1.5000 N.2 1 noname -0.2501 17 C12 8.5888 -5.9490 1.6051 C.2 1 noname 0.0349 18 C13 9.4459 -3.8248 0.7690 C.2 1 noname 0.0245 19 C14 9.6768 -5.0809 1.3751 C.2 1 noname 0.0519 20 N4 10.4389 -2.9327 0.5200 N.3 1 noname -0.1259 21 O1 10.9629 -5.3958 1.7202 O.3 1 noname -0.2606 22 C15 11.5509 -3.1697 -0.2138 C.2 1 noname 0.0396 23 C16 11.3229 -6.5298 2.5173 C.3 1 noname 0.0898 24 O2 12.3399 -2.2146 -0.3858 O.2 1 noname -0.2744 25 N5 11.8209 -4.3737 -0.7658 N.3 1 noname -0.0583 26 C17 10.8118 -6.4108 3.9634 C.3 1 noname 0.0736 27 C18 12.8499 -6.5918 2.6604 C.3 1 noname -0.0003 28 C19 12.9769 -4.6197 -1.5508 C.3 1 noname 0.0061 29 O3 11.9248 -6.7467 4.7805 O.3 1 noname -0.3785 30 C20 13.1099 -6.3007 4.1395 C.3 1 noname 0.0494 31 C21 13.0329 -6.0967 -1.9668 C.3 1 noname -0.0165 32 C22 13.1708 -7.0128 -0.7407 C.3 1 noname 0.0475 33 O4 13.3978 -8.3678 -1.1237 O.3 1 noname -0.3845 34 C23 12.3207 -9.0818 -1.7257 C.3 1 noname 0.0356 35 H1 3.1967 -2.7711 1.2758 H 1 noname 0.0656 36 H2 2.6526 -0.8059 -3.1233 H 1 noname 0.0654 37 H3 4.7988 -1.6709 -2.4472 H 1 noname 0.0640 38 H4 6.1528 -2.1889 -0.4191 H 1 noname 0.1357 39 H5 4.2186 -6.7320 1.3791 H 1 noname 0.1062 40 H6 7.9808 -2.5158 0.0210 H 1 noname 0.0648 41 H7 8.7438 -6.8630 2.0291 H 1 noname 0.0673 42 H8 10.3118 -2.0256 0.8381 H 1 noname 0.1385 43 H9 10.9708 -7.4568 2.0613 H 1 noname 0.0633 44 H10 11.2018 -5.1027 -0.6067 H 1 noname 0.1323 45 H11 9.9817 -7.0928 4.1454 H 1 noname 0.0593 46 H12 10.5058 -5.3847 4.1725 H 1 noname 0.0593 47 H13 13.3449 -5.8517 2.0304 H 1 noname 0.0317 48 H14 13.2039 -7.5928 2.4124 H 1 noname 0.0317 49 H15 13.8739 -4.3736 -0.9797 H 1 noname 0.0434 50 H16 12.9459 -3.9996 -2.4478 H 1 noname 0.0434 51 H17 13.9839 -6.8387 4.5056 H 1 noname 0.0567 52 H18 13.2328 -5.2276 4.2916 H 1 noname 0.0567 53 H19 13.8949 -6.2457 -2.6178 H 1 noname 0.0303 54 H20 12.1258 -6.3507 -2.5168 H 1 noname 0.0303 55 H21 12.2697 -6.9527 -0.1296 H 1 noname 0.0566 56 H22 14.0228 -6.6797 -0.1466 H 1 noname 0.0566 57 H23 12.0566 -8.6287 -2.6817 H 1 noname 0.0529 58 H24 11.4536 -9.0717 -1.0646 H 1 noname 0.0529 59 H25 12.6297 -10.1128 -1.8946 H 1 noname 0.0529 @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 35 1 8 6 8 2 9 6 36 1 10 7 9 1 11 7 8 1 12 8 37 1 13 9 10 1 14 9 38 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 39 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 40 1 26 17 19 1 27 17 41 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 42 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 43 1 39 25 28 1 40 25 44 1 41 26 29 1 42 26 45 1 43 26 46 1 44 27 30 1 45 27 47 1 46 27 48 1 47 28 31 1 48 28 49 1 49 28 50 1 50 29 30 1 51 30 51 1 52 30 52 1 53 31 32 1 54 31 53 1 55 31 54 1 56 32 33 1 57 32 55 1 58 32 56 1 59 33 34 1 60 34 57 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1