@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3494 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.2020 -5.9527 1.0805 Cl 1 noname -0.0774 2 C1 17.3749 -5.8627 -0.6083 C.2 1 noname 0.0114 3 C2 16.4069 -6.3646 -1.5212 C.2 1 noname 0.0254 4 C3 18.5528 -5.2627 -1.0923 C.2 1 noname -0.0217 5 C4 16.6528 -6.2556 -2.9181 C.2 1 noname 0.0114 6 C5 15.2189 -6.9775 -1.0442 C.2 1 noname 0.0272 7 C6 18.7837 -5.1566 -2.4702 C.2 1 noname -0.0406 8 Cl2 15.5758 -6.8275 -4.1030 Cl 1 noname -0.0774 9 C7 17.8377 -5.6515 -3.3780 C.2 1 noname -0.0217 10 C8 15.1249 -8.3785 -0.8531 C.2 1 noname 0.0655 11 C9 14.0979 -6.1745 -0.7451 C.2 1 noname 0.0048 12 N1 13.9619 -8.9004 -0.3801 N.2 1 noname -0.1829 13 N2 16.1898 -9.1714 -1.1471 N.3 1 noname -0.1088 14 C10 12.9159 -6.7605 -0.2621 C.2 1 noname 0.0041 15 C11 12.8719 -8.1574 -0.0791 C.2 1 noname 0.0610 16 C12 16.2577 -10.5193 -1.0271 C.2 1 noname 0.1353 17 C13 11.7569 -6.0344 0.0569 C.2 1 noname 0.0302 18 N3 11.7498 -8.7503 0.3919 N.2 1 noname -0.1929 19 O1 15.3107 -11.2192 -0.6020 O.2 1 noname -0.2748 20 C14 17.4996 -11.1982 -1.4140 C.3 1 noname 0.0213 21 N4 10.6628 -6.6834 0.5219 N.2 1 noname -0.2263 22 C15 10.6468 -8.0263 0.6949 C.2 1 noname 0.0981 23 C16 17.2605 -12.1781 -2.5759 C.3 1 noname -0.0479 24 N5 9.5258 -8.6052 1.1589 N.3 1 noname -0.0681 25 C17 18.5694 -12.8771 -2.9638 C.3 1 noname -0.0649 26 C18 9.3988 -10.0011 1.3730 C.3 1 noname 0.0041 27 C19 7.9788 -10.3370 1.8610 C.3 1 noname -0.0273 28 C20 6.9258 -10.1420 0.7541 C.3 1 noname -0.0005 29 N6 6.9367 -8.7690 0.2072 N.3 1 noname -0.3006 30 C21 6.3437 -7.7969 1.1462 C.3 1 noname 0.0111 31 C22 6.2137 -8.7159 -1.0766 C.3 1 noname 0.0111 32 C23 6.4566 -6.3829 0.5573 C.3 1 noname 0.0108 33 C24 6.3227 -7.3039 -1.6695 C.3 1 noname 0.0108 34 N7 5.7486 -6.3179 -0.7345 N.3 1 noname -0.3037 35 C25 5.8676 -4.9639 -1.3025 C.3 1 noname -0.0132 36 H1 19.2557 -4.8976 -0.4452 H 1 noname 0.0638 37 H2 19.6406 -4.7216 -2.8121 H 1 noname 0.0623 38 H3 18.0247 -5.5655 -4.3790 H 1 noname 0.0638 39 H4 14.1438 -5.1625 -0.8780 H 1 noname 0.0638 40 H5 16.9837 -8.7293 -1.4830 H 1 noname 0.1386 41 H6 11.7308 -5.0204 -0.0580 H 1 noname 0.0848 42 H7 18.2435 -10.4612 -1.7199 H 1 noname 0.0361 43 H8 17.8825 -11.7461 -0.5520 H 1 noname 0.0361 44 H9 16.5325 -12.9351 -2.2768 H 1 noname 0.0268 45 H10 16.8765 -11.6371 -3.4428 H 1 noname 0.0268 46 H11 8.7588 -8.0391 1.3330 H 1 noname 0.1312 47 H12 18.3804 -13.5710 -3.7828 H 1 noname 0.0230 48 H13 19.3024 -12.1360 -3.2838 H 1 noname 0.0230 49 H14 18.9604 -13.4290 -2.1088 H 1 noname 0.0230 50 H15 10.1167 -10.3181 2.1320 H 1 noname 0.0433 51 H16 9.5977 -10.5421 0.4461 H 1 noname 0.0433 52 H17 7.7337 -9.7230 2.7271 H 1 noname 0.0293 53 H18 7.9597 -11.3830 2.1681 H 1 noname 0.0293 54 H19 7.1567 -10.8489 -0.0437 H 1 noname 0.0431 55 H20 5.9378 -10.3799 1.1501 H 1 noname 0.0431 56 H21 5.2926 -8.0329 1.3242 H 1 noname 0.0443 57 H22 6.8756 -7.8139 2.0962 H 1 noname 0.0443 58 H23 5.1617 -8.9709 -0.9306 H 1 noname 0.0443 59 H24 6.6576 -9.4228 -1.7786 H 1 noname 0.0443 60 H25 6.0086 -5.6749 1.2553 H 1 noname 0.0443 61 H26 7.5115 -6.1339 0.4253 H 1 noname 0.0443 62 H27 5.7766 -7.2769 -2.6135 H 1 noname 0.0443 63 H28 7.3736 -7.0779 -1.8605 H 1 noname 0.0443 64 H29 5.3315 -4.9148 -2.2514 H 1 noname 0.0394 65 H30 5.4285 -4.2388 -0.6164 H 1 noname 0.0394 66 H31 6.9155 -4.7098 -1.4694 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 41 1 29 18 22 1 30 20 23 1 31 20 42 1 32 20 43 1 33 21 22 2 34 22 24 1 35 23 25 1 36 23 44 1 37 23 45 1 38 24 26 1 39 24 46 1 40 25 47 1 41 25 48 1 42 25 49 1 43 26 27 1 44 26 50 1 45 26 51 1 46 27 28 1 47 27 52 1 48 27 53 1 49 28 29 1 50 28 54 1 51 28 55 1 52 29 30 1 53 29 31 1 54 30 32 1 55 30 56 1 56 30 57 1 57 31 33 1 58 31 58 1 59 31 59 1 60 32 34 1 61 32 60 1 62 32 61 1 63 33 34 1 64 33 62 1 65 33 63 1 66 34 35 1 67 35 64 1 68 35 65 1 69 35 66 1 @SUBSTRUCTURE 1 noname 1