@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443504 53 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.2136 -12.8443 2.2633 Cl 1 noname -0.0696 2 C1 11.7316 -13.2483 2.9034 C.2 1 noname 0.0129 3 C2 12.7836 -12.3122 3.1315 C.2 1 noname 0.0243 4 C3 11.8655 -14.5712 3.3895 C.2 1 noname 0.0088 5 N1 12.8775 -11.0071 2.7335 N.3 1 noname -0.0086 6 C4 13.8545 -12.7512 3.9286 C.2 1 noname 0.0334 7 N2 12.9525 -14.9472 4.1146 N.2 1 noname -0.2330 8 C5 12.4134 -10.3640 1.6255 C.2 1 noname -0.0085 9 N3 14.9575 -12.1301 4.3586 N.3 1 noname -0.0140 10 C6 13.9285 -14.0552 4.3936 C.2 1 noname 0.0765 11 C7 12.0124 -10.9920 0.4275 C.2 1 noname -0.0432 12 C8 12.4454 -8.9580 1.6596 C.2 1 noname -0.0432 13 C9 15.6855 -13.0121 5.0717 C.2 1 noname -0.0132 14 N4 15.0585 -14.2061 5.0977 N.2 1 noname -0.1841 15 C10 11.5903 -10.2340 -0.6764 C.2 1 noname -0.0122 16 C11 12.0243 -8.1969 0.5566 C.2 1 noname -0.0122 17 C12 16.9134 -12.7110 5.6838 C.2 1 noname 0.0313 18 C13 11.5813 -8.8209 -0.6313 C.2 1 noname -0.0351 19 C14 17.7544 -13.5180 6.4508 C.2 1 noname 0.0389 20 C15 17.5604 -11.4830 5.6378 C.2 1 noname -0.0499 21 C16 11.1503 -8.0639 -1.7523 C.2 1 noname 0.0789 22 N5 18.8214 -12.7859 6.8179 N.2 1 noname -0.3207 23 C17 17.5934 -14.9220 6.8449 C.3 1 noname 0.0458 24 N6 18.7014 -11.5899 6.3359 N.3 1 noname -0.0287 25 O1 10.7762 -8.6608 -2.7903 O.2 1 noname -0.2782 26 N7 11.1612 -6.7008 -1.7173 N.3 1 noname -0.1401 27 C18 19.6583 -10.5629 6.5349 C.3 1 noname -0.0372 28 C19 10.7921 -5.8527 -2.7143 C.2 1 noname -0.0222 29 C20 11.5411 -4.6706 -2.8743 C.2 1 noname -0.0362 30 C21 9.6771 -6.0757 -3.5523 C.2 1 noname -0.0362 31 C22 11.2011 -3.7376 -3.8693 C.2 1 noname -0.0544 32 C23 9.3360 -5.1436 -4.5482 C.2 1 noname -0.0544 33 C24 10.1000 -3.9755 -4.7092 C.2 1 noname -0.0621 34 H1 11.1255 -15.2592 3.2325 H 1 noname 0.0856 35 H2 13.4215 -10.4511 3.3126 H 1 noname 0.1343 36 H3 15.1965 -11.2080 4.1837 H 1 noname 0.1544 37 H4 12.0553 -12.0070 0.3396 H 1 noname 0.0639 38 H5 12.7664 -8.4769 2.5017 H 1 noname 0.0639 39 H6 11.3003 -10.7249 -1.5244 H 1 noname 0.0631 40 H7 12.0473 -7.1788 0.6327 H 1 noname 0.0631 41 H8 17.2304 -10.6459 5.1568 H 1 noname 0.0816 42 H9 16.6703 -15.3500 6.4599 H 1 noname 0.0296 43 H10 18.4354 -15.4980 6.4599 H 1 noname 0.0296 44 H11 17.5853 -14.9889 7.9329 H 1 noname 0.0296 45 H12 11.5112 -6.2877 -0.9143 H 1 noname 0.1374 46 H13 19.3553 -9.6388 6.0400 H 1 noname 0.0453 47 H14 19.7663 -10.3738 7.6040 H 1 noname 0.0453 48 H15 20.6193 -10.8838 6.1310 H 1 noname 0.0453 49 H16 12.3421 -4.4876 -2.2682 H 1 noname 0.0639 50 H17 9.1060 -6.9137 -3.4382 H 1 noname 0.0639 51 H18 11.7540 -2.8875 -3.9812 H 1 noname 0.0623 52 H19 8.5329 -5.3146 -5.1532 H 1 noname 0.0623 53 H20 9.8529 -3.2995 -5.4312 H 1 noname 0.0622 @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 5 35 1 10 6 9 1 11 6 10 2 12 7 10 1 13 8 11 2 14 8 12 1 15 9 13 1 16 9 36 1 17 10 14 1 18 11 15 1 19 11 37 1 20 12 16 2 21 12 38 1 22 13 17 1 23 13 14 2 24 15 18 2 25 15 39 1 26 16 18 1 27 16 40 1 28 17 19 1 29 17 20 2 30 18 21 1 31 19 22 2 32 19 23 1 33 20 24 1 34 20 41 1 35 21 25 2 36 21 26 1 37 22 24 1 38 23 42 1 39 23 43 1 40 23 44 1 41 24 27 1 42 26 28 1 43 26 45 1 44 27 46 1 45 27 47 1 46 27 48 1 47 28 29 2 48 28 30 1 49 29 31 1 50 29 49 1 51 30 32 2 52 30 50 1 53 31 33 2 54 31 51 1 55 32 33 1 56 32 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1