@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446194 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9314 -15.9297 5.2009 Cl 1 noname -0.0405 2 C1 5.4413 -15.5966 3.6250 C.2 1 noname 0.0520 3 N1 5.0773 -14.4216 3.0410 N.2 1 noname -0.2243 4 C2 6.2333 -16.5186 2.9150 C.2 1 noname 0.0303 5 C3 5.4382 -14.0685 1.7791 C.2 1 noname 0.0216 6 C4 6.6122 -16.1675 1.6111 C.2 1 noname 0.0162 7 C5 6.2251 -14.9614 1.0361 C.2 1 noname 0.0104 8 N2 7.3582 -16.8465 0.7382 N.3 1 noname -0.1312 9 C6 6.7511 -14.8464 -0.3337 C.3 1 noname 0.0963 10 C7 7.4791 -16.1374 -0.3967 C.2 1 noname 0.1360 11 C8 5.6701 -14.6043 -1.4127 C.3 1 noname 0.0304 12 C9 7.6550 -13.6173 -0.5707 C.3 1 noname 0.0269 13 O1 8.1651 -16.5204 -1.3697 O.2 1 noname -0.2715 14 C10 4.7211 -15.7193 -1.7206 C.2 1 noname 0.0088 15 C11 6.5010 -14.0743 -2.6086 C.3 1 noname 0.0904 16 N3 7.7390 -13.5073 -2.0356 N.3 1 noname -0.3015 17 C12 9.0570 -13.6963 0.0773 C.3 1 noname -0.0314 18 C13 3.3520 -15.6382 -1.3586 C.2 1 noname 0.0571 19 C14 5.1640 -16.8672 -2.4126 C.2 1 noname -0.0387 20 C15 5.7530 -13.0883 -3.4106 C.2 1 noname 0.1395 21 C16 9.8030 -12.3453 0.1854 C.3 1 noname -0.0367 22 F1 2.9099 -14.5802 -0.7265 F 1 noname -0.1561 23 C17 2.4590 -16.6882 -1.6746 C.2 1 noname 0.0372 24 C18 4.2819 -17.9131 -2.7225 C.2 1 noname -0.0540 25 O2 6.1879 -11.9172 -3.4935 O.2 1 noname -0.2694 26 N4 4.5920 -13.5012 -3.9795 N.3 1 noname -0.1248 27 C19 9.0889 -11.3972 1.1684 C.3 1 noname -0.0601 28 C20 11.2169 -12.6282 0.7294 C.3 1 noname -0.0601 29 C21 9.9389 -11.6532 -1.1845 C.3 1 noname -0.0601 30 Cl2 0.8119 -16.6242 -1.2725 Cl 1 noname -0.0649 31 C22 2.9339 -17.8261 -2.3525 C.2 1 noname -0.0143 32 C23 3.6689 -12.8022 -4.6994 C.2 1 noname 0.0199 33 C24 2.5329 -13.5301 -5.1174 C.2 1 noname 0.0358 34 C25 3.7619 -11.4331 -5.0324 C.2 1 noname -0.0138 35 O3 2.4728 -14.8561 -4.7773 O.3 1 noname -0.2694 36 C26 1.5148 -12.8841 -5.8503 C.2 1 noname 0.0171 37 C27 2.7428 -10.8011 -5.7613 C.2 1 noname -0.0231 38 C28 1.3457 -15.6860 -5.0733 C.3 1 noname 0.0424 39 C29 1.6018 -11.5151 -6.1822 C.2 1 noname -0.0048 40 C30 0.5668 -10.8830 -6.9152 C.2 1 noname 0.0085 41 O4 -0.4472 -11.5150 -7.2881 O.2 1 noname -0.2975 42 N5 0.6097 -9.5830 -7.2491 N.3 1 noname -0.0881 43 H1 6.5242 -17.4075 3.3261 H 1 noname 0.0671 44 H2 5.1401 -13.1775 1.3811 H 1 noname 0.0843 45 H3 7.7622 -17.7124 0.8992 H 1 noname 0.1371 46 H4 5.0931 -13.7503 -1.0476 H 1 noname 0.0389 47 H5 7.1350 -12.7343 -0.1996 H 1 noname 0.0479 48 H6 6.8010 -14.8932 -3.2625 H 1 noname 0.0569 49 H7 7.7489 -12.5103 -2.2615 H 1 noname 0.1233 50 H8 9.6669 -14.3892 -0.5056 H 1 noname 0.0288 51 H9 8.9519 -14.1022 1.0843 H 1 noname 0.0288 52 H10 6.1359 -16.9482 -2.7045 H 1 noname 0.0626 53 H11 4.6229 -18.7361 -3.2215 H 1 noname 0.0623 54 H12 4.3739 -14.4362 -3.8354 H 1 noname 0.1372 55 H13 8.9339 -11.9022 2.1235 H 1 noname 0.0236 56 H14 8.1239 -11.0882 0.7675 H 1 noname 0.0236 57 H15 9.6979 -10.5082 1.3315 H 1 noname 0.0236 58 H16 11.7508 -13.2901 0.0465 H 1 noname 0.0236 59 H17 11.1498 -13.1042 1.7074 H 1 noname 0.0236 60 H18 11.7728 -11.6952 0.8265 H 1 noname 0.0236 61 H19 8.9649 -11.3052 -1.5274 H 1 noname 0.0236 62 H20 10.3499 -12.3532 -1.9134 H 1 noname 0.0236 63 H21 10.6039 -10.7932 -1.1004 H 1 noname 0.0236 64 H22 2.3019 -18.5930 -2.5874 H 1 noname 0.0639 65 H23 4.5658 -10.8791 -4.7473 H 1 noname 0.0640 66 H24 0.6978 -13.4211 -6.1442 H 1 noname 0.0658 67 H25 2.8448 -9.8090 -5.9802 H 1 noname 0.0631 68 H26 1.5427 -16.6930 -4.7063 H 1 noname 0.0535 69 H27 0.4537 -15.2990 -4.5792 H 1 noname 0.0535 70 H28 1.1807 -15.7310 -6.1512 H 1 noname 0.0535 71 H29 -0.1233 -9.1949 -7.7501 H 1 noname 0.1274 72 H30 1.3666 -9.0350 -6.9931 H 1 noname 0.1274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 43 1 7 5 7 2 8 5 44 1 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 45 1 14 9 11 1 15 9 12 1 16 9 10 1 17 10 13 2 18 11 14 1 19 11 15 1 20 11 46 1 21 12 16 1 22 12 17 1 23 12 47 1 24 14 18 2 25 14 19 1 26 15 20 1 27 15 16 1 28 15 48 1 29 16 49 1 30 17 21 1 31 17 50 1 32 17 51 1 33 18 22 1 34 18 23 1 35 19 24 2 36 19 52 1 37 20 25 2 38 20 26 1 39 21 27 1 40 21 28 1 41 21 29 1 42 23 30 1 43 23 31 2 44 24 31 1 45 24 53 1 46 26 32 1 47 26 54 1 48 27 55 1 49 27 56 1 50 27 57 1 51 28 58 1 52 28 59 1 53 28 60 1 54 29 61 1 55 29 62 1 56 29 63 1 57 31 64 1 58 32 33 2 59 32 34 1 60 33 35 1 61 33 36 1 62 34 37 2 63 34 65 1 64 35 38 1 65 36 39 2 66 36 66 1 67 37 39 1 68 37 67 1 69 38 68 1 70 38 69 1 71 38 70 1 72 39 40 1 73 40 41 2 74 40 42 1 75 42 71 1 76 42 72 1 @SUBSTRUCTURE 1 noname 1