@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443503 51 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.5906 -10.7182 6.0027 Cl 1 noname -0.0591 2 C1 15.5016 -11.8921 5.4517 C.2 1 noname 0.0479 3 C2 15.4066 -12.2151 4.0778 C.2 1 noname 0.0524 4 C3 14.6675 -12.5541 6.3818 C.2 1 noname 0.0195 5 O1 16.2165 -11.5981 3.1608 O.3 1 noname -0.1893 6 C4 14.4865 -13.2141 3.7098 C.2 1 noname 0.0608 7 N1 13.7825 -13.5031 5.9679 N.2 1 noname -0.2147 8 C5 15.7955 -11.1030 1.9548 C.2 1 noname 0.0253 9 N2 14.1745 -13.7520 2.5289 N.3 1 noname -0.0041 10 C6 13.6895 -13.8330 4.6589 C.2 1 noname 0.0863 11 C7 16.7315 -11.0709 0.9079 C.2 1 noname -0.0069 12 C8 14.5004 -10.5960 1.7259 C.2 1 noname -0.0069 13 C9 13.2084 -14.6680 2.7309 C.2 1 noname -0.0080 14 N3 12.9014 -14.7280 4.0449 N.2 1 noname -0.1813 15 C10 16.3784 -10.5599 -0.3530 C.2 1 noname 0.0004 16 C11 14.1464 -10.0889 0.4649 C.2 1 noname 0.0004 17 C12 12.6214 -15.4320 1.7089 C.2 1 noname 0.0313 18 C13 15.0774 -10.0609 -0.5989 C.2 1 noname -0.0165 19 C14 11.6163 -16.3969 1.7740 C.2 1 noname 0.0389 20 C15 12.9503 -15.3659 0.3620 C.2 1 noname -0.0493 21 C16 14.7093 -9.5408 -1.8678 C.2 1 noname 0.0825 22 N4 11.3893 -16.8539 0.5300 N.2 1 noname -0.3207 23 C17 10.8743 -16.8919 2.9391 C.3 1 noname 0.0458 24 N5 12.1783 -16.2439 -0.2969 N.3 1 noname -0.0282 25 O2 13.5992 -8.9708 -1.9858 O.2 1 noname -0.2779 26 N6 15.5533 -9.6638 -2.9338 N.3 1 noname -0.1370 27 C18 12.1983 -16.4908 -1.6918 C.3 1 noname -0.0372 28 C19 15.4033 -9.2417 -4.2238 C.2 1 noname -0.0021 29 C20 14.2832 -8.5587 -4.7517 C.2 1 noname -0.0020 30 C21 16.4812 -9.5297 -5.0837 C.2 1 noname -0.0020 31 C22 14.2722 -8.1886 -6.1057 C.2 1 noname 0.0044 32 C23 16.4252 -9.1387 -6.4307 C.2 1 noname 0.0044 33 N7 15.3321 -8.4866 -6.8947 N.2 1 noname -0.2556 34 H1 14.7185 -12.3261 7.3759 H 1 noname 0.0857 35 H2 14.5704 -13.5180 1.6749 H 1 noname 0.1545 36 H3 17.6764 -11.4219 1.0629 H 1 noname 0.0650 37 H4 13.8104 -10.5909 2.4779 H 1 noname 0.0650 38 H5 17.0863 -10.5529 -1.0879 H 1 noname 0.0631 39 H6 13.1984 -9.7329 0.3290 H 1 noname 0.0631 40 H7 13.6553 -14.7589 -0.0569 H 1 noname 0.0816 41 H8 11.1922 -16.4078 3.8591 H 1 noname 0.0296 42 H9 9.8112 -16.7018 2.7911 H 1 noname 0.0296 43 H10 11.0342 -17.9658 3.0321 H 1 noname 0.0296 44 H11 16.3873 -10.1187 -2.7488 H 1 noname 0.1374 45 H12 12.9463 -15.8728 -2.1918 H 1 noname 0.0453 46 H13 12.4322 -17.5418 -1.8678 H 1 noname 0.0453 47 H14 11.2172 -16.2688 -2.1108 H 1 noname 0.0453 48 H15 13.4781 -8.3267 -4.1747 H 1 noname 0.0655 49 H16 17.3052 -10.0207 -4.7347 H 1 noname 0.0655 50 H17 13.4681 -7.6956 -6.4957 H 1 noname 0.0839 51 H18 17.2042 -9.3446 -7.0577 H 1 noname 0.0839 @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 34 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 35 1 16 10 14 1 17 11 15 1 18 11 36 1 19 12 16 2 20 12 37 1 21 13 17 1 22 13 14 2 23 15 18 2 24 15 38 1 25 16 18 1 26 16 39 1 27 17 19 1 28 17 20 2 29 18 21 1 30 19 22 2 31 19 23 1 32 20 24 1 33 20 40 1 34 21 25 2 35 21 26 1 36 22 24 1 37 23 41 1 38 23 42 1 39 23 43 1 40 24 27 1 41 26 28 1 42 26 44 1 43 27 45 1 44 27 46 1 45 27 47 1 46 28 29 2 47 28 30 1 48 29 31 1 49 29 48 1 50 30 32 2 51 30 49 1 52 31 33 2 53 31 50 1 54 32 33 1 55 32 51 1 @SUBSTRUCTURE 1 noname 1