@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443990 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4660 -4.4451 0.7103 Cl 1 noname -0.0642 2 C1 3.4250 -6.0131 0.0673 C.2 1 noname 0.0349 3 C2 2.4239 -6.4180 -0.8435 C.2 1 noname 0.0270 4 C3 4.4179 -6.9320 0.4623 C.2 1 noname -0.0097 5 F1 1.4809 -5.6059 -1.2404 F 1 noname -0.1617 6 C4 2.4249 -7.7329 -1.3435 C.2 1 noname -0.0008 7 C5 4.4319 -8.2459 -0.0525 C.2 1 noname -0.0240 8 C6 3.4188 -8.6409 -0.9464 C.2 1 noname -0.0392 9 N1 5.3508 -9.1779 0.3125 N.3 1 noname 0.0049 10 C7 6.6948 -8.9928 0.4415 C.2 1 noname 0.0442 11 N2 7.2607 -7.7828 0.1946 N.2 1 noname -0.2405 12 C8 7.5257 -10.0697 0.8216 C.2 1 noname -0.0127 13 C9 8.5906 -7.5597 0.3006 C.2 1 noname 0.0481 14 C10 8.9156 -9.8127 0.9216 C.2 1 noname 0.0543 15 C11 7.0457 -11.3697 1.0906 C.2 1 noname 0.0174 16 N3 9.4036 -8.5767 0.6627 N.2 1 noname -0.2501 17 C12 9.7986 -10.8416 1.2857 C.2 1 noname 0.0349 18 C13 7.9306 -12.4026 1.4626 C.2 1 noname 0.0245 19 C14 9.3105 -12.1306 1.5597 C.2 1 noname 0.0519 20 N4 7.5056 -13.6756 1.6667 N.3 1 noname -0.1251 21 O1 10.1934 -13.1065 1.9068 O.3 1 noname -0.2606 22 C15 6.4225 -14.0635 2.3897 C.2 1 noname 0.0430 23 C16 10.3304 -13.4454 3.2908 C.3 1 noname 0.0898 24 O2 5.7145 -13.2165 2.9838 O.2 1 noname -0.2732 25 N5 6.0995 -15.3874 2.4808 N.3 1 noname -0.0505 26 C17 10.9823 -12.3284 4.1138 C.3 1 noname 0.0736 27 C18 11.2903 -14.6274 3.4738 C.3 1 noname -0.0003 28 C19 6.8664 -16.3863 1.8009 C.3 1 noname 0.0080 29 C20 4.9615 -15.7864 3.2458 C.3 1 noname -0.0044 30 O3 11.6403 -13.0284 5.1579 O.3 1 noname -0.3785 31 C21 12.2173 -14.2124 4.6239 C.3 1 noname 0.0494 32 C22 8.2054 -16.6403 2.5149 C.3 1 noname -0.0270 33 C23 9.0473 -17.6822 1.7620 C.3 1 noname -0.0012 34 N6 9.2873 -17.3022 0.3541 N.3 1 noname -0.3092 35 C24 10.1892 -16.1391 0.2521 C.3 1 noname -0.0136 36 C25 9.8812 -18.4401 -0.3698 C.3 1 noname -0.0136 37 H1 5.1348 -6.6490 1.1324 H 1 noname 0.0656 38 H2 1.6998 -8.0319 -1.9984 H 1 noname 0.0654 39 H3 3.4048 -9.5938 -1.3144 H 1 noname 0.0640 40 H4 5.0198 -10.0778 0.4485 H 1 noname 0.1357 41 H5 8.9766 -6.6357 0.1067 H 1 noname 0.1062 42 H6 6.0496 -11.5746 1.0057 H 1 noname 0.0648 43 H7 10.7995 -10.6545 1.3537 H 1 noname 0.0673 44 H8 8.0515 -14.3815 1.2888 H 1 noname 0.1386 45 H9 9.3654 -13.7024 3.7319 H 1 noname 0.0633 46 H10 10.2373 -11.6374 4.5079 H 1 noname 0.0593 47 H11 11.7163 -11.7924 3.5099 H 1 noname 0.0593 48 H12 10.7373 -15.5283 3.7389 H 1 noname 0.0317 49 H13 11.8722 -14.7993 2.5679 H 1 noname 0.0317 50 H14 7.0473 -16.0753 0.7699 H 1 noname 0.0436 51 H15 6.3194 -17.3293 1.7669 H 1 noname 0.0436 52 H16 4.0574 -15.3433 2.8219 H 1 noname 0.0399 53 H17 5.0734 -15.4473 4.2779 H 1 noname 0.0399 54 H18 4.8464 -16.8703 3.2518 H 1 noname 0.0399 55 H19 13.2132 -13.9933 4.2369 H 1 noname 0.0567 56 H20 12.2742 -14.9903 5.3849 H 1 noname 0.0567 57 H21 8.0043 -17.0113 3.5210 H 1 noname 0.0293 58 H22 8.7683 -15.7143 2.5970 H 1 noname 0.0293 59 H23 8.5053 -18.6292 1.7910 H 1 noname 0.0430 60 H24 9.9993 -17.8142 2.2810 H 1 noname 0.0430 61 H25 11.1291 -16.3391 0.7691 H 1 noname 0.0394 62 H26 9.7181 -15.2611 0.6891 H 1 noname 0.0394 63 H27 10.3982 -15.9241 -0.7967 H 1 noname 0.0394 64 H28 9.2062 -19.2951 -0.3298 H 1 noname 0.0394 65 H29 10.8382 -18.7171 0.0751 H 1 noname 0.0394 66 H30 10.0362 -18.1711 -1.4158 H 1 noname 0.0394 @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 37 1 8 6 8 2 9 6 38 1 10 7 9 1 11 7 8 1 12 8 39 1 13 9 10 1 14 9 40 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 41 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 42 1 26 17 19 1 27 17 43 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 44 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 45 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 46 1 43 26 47 1 44 27 31 1 45 27 48 1 46 27 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 52 1 51 29 53 1 52 29 54 1 53 30 31 1 54 31 55 1 55 31 56 1 56 32 33 1 57 32 57 1 58 32 58 1 59 33 34 1 60 33 59 1 61 33 60 1 62 34 35 1 63 34 36 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1