@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446197 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5073 -9.7848 -0.9845 Cl 1 noname -0.0405 2 C1 3.4092 -8.3688 -0.8024 C.2 1 noname 0.0520 3 N1 3.9161 -7.7558 -1.9073 N.2 1 noname -0.2243 4 C2 3.6411 -7.8208 0.4745 C.2 1 noname 0.0303 5 C3 4.6521 -6.6128 -1.8593 C.2 1 noname 0.0216 6 C4 4.3990 -6.6438 0.5385 C.2 1 noname 0.0162 7 C5 4.9030 -6.0338 -0.6063 C.2 1 noname 0.0104 8 N2 4.7730 -5.9368 1.6076 N.3 1 noname -0.1312 9 C6 5.6549 -4.8178 -0.2573 C.3 1 noname 0.0963 10 C7 5.5069 -4.8828 1.2156 C.2 1 noname 0.1360 11 C8 5.1549 -3.5288 -0.9472 C.3 1 noname 0.0304 12 C9 7.1248 -4.8078 -0.7172 C.3 1 noname 0.0269 13 O1 6.0429 -4.0798 2.0106 O.2 1 noname -0.2715 14 C10 3.8179 -2.9928 -0.5451 C.2 1 noname 0.0088 15 C11 6.3588 -2.5678 -0.7711 C.3 1 noname 0.0904 16 N3 7.5398 -3.4128 -0.4972 N.3 1 noname -0.3015 17 C12 8.0557 -5.8037 0.0087 C.3 1 noname -0.0314 18 C13 2.6999 -3.0878 -1.4140 C.2 1 noname 0.0571 19 C14 3.6399 -2.3788 0.7138 C.2 1 noname -0.0387 20 C15 6.5988 -1.7348 -1.9600 C.2 1 noname 0.1395 21 C16 9.3916 -6.0756 -0.7231 C.3 1 noname -0.0367 22 F1 2.8339 -3.6587 -2.5840 F 1 noname -0.1561 23 C17 1.4389 -2.5797 -1.0230 C.2 1 noname 0.0372 24 C18 2.3899 -1.8758 1.1048 C.2 1 noname -0.0540 25 O2 6.4258 -0.4988 -1.8760 O.2 1 noname -0.2694 26 N4 6.9867 -2.3727 -3.0920 N.3 1 noname -0.1248 27 C19 10.1735 -4.7736 -0.9781 C.3 1 noname -0.0601 28 C20 10.2435 -6.9915 0.1758 C.3 1 noname -0.0601 29 C21 9.1546 -6.8006 -2.0630 C.3 1 noname -0.0601 30 Cl2 0.0779 -2.6747 -2.0309 Cl 1 noname -0.0649 31 C22 1.2919 -1.9747 0.2389 C.2 1 noname -0.0143 32 C23 7.2247 -1.8827 -4.3379 C.2 1 noname 0.0199 33 C24 7.6256 -2.8296 -5.3018 C.2 1 noname 0.0358 34 C25 7.0927 -0.5327 -4.7298 C.2 1 noname -0.0138 35 O3 7.7705 -4.1405 -4.9638 O.3 1 noname -0.2694 36 C26 7.8985 -2.4356 -6.6227 C.2 1 noname 0.0171 37 C27 7.3586 -0.1437 -6.0527 C.2 1 noname -0.0231 38 C28 6.6005 -4.9605 -4.9287 C.3 1 noname 0.0424 39 C29 7.7655 -1.0866 -7.0217 C.2 1 noname -0.0048 40 C30 8.0334 -0.7006 -8.3566 C.2 1 noname 0.0085 41 O4 8.3974 -1.5355 -9.2165 O.2 1 noname -0.2975 42 N5 7.9144 0.5683 -8.7795 N.3 1 noname -0.0881 43 H1 3.2781 -8.2587 1.3225 H 1 noname 0.0671 44 H2 5.0090 -6.1888 -2.7142 H 1 noname 0.0843 45 H3 4.5640 -6.1587 2.5286 H 1 noname 0.1371 46 H4 5.1129 -3.7798 -2.0101 H 1 noname 0.0389 47 H5 7.1508 -5.0087 -1.7881 H 1 noname 0.0479 48 H6 6.2158 -1.9188 0.0928 H 1 noname 0.0569 49 H7 7.7027 -3.3297 0.5087 H 1 noname 0.1233 50 H8 7.5337 -6.7546 0.1197 H 1 noname 0.0288 51 H9 8.2717 -5.4176 1.0067 H 1 noname 0.0288 52 H10 4.4248 -2.2888 1.3568 H 1 noname 0.0626 53 H11 2.2808 -1.4367 2.0198 H 1 noname 0.0623 54 H12 7.1107 -3.3297 -2.9949 H 1 noname 0.1372 55 H13 10.2855 -4.2186 -0.0461 H 1 noname 0.0236 56 H14 9.6465 -4.1536 -1.7040 H 1 noname 0.0236 57 H15 11.1624 -5.0076 -1.3740 H 1 noname 0.0236 58 H16 9.7115 -7.9244 0.3628 H 1 noname 0.0236 59 H17 10.4415 -6.4975 1.1278 H 1 noname 0.0236 60 H18 11.1925 -7.2155 -0.3121 H 1 noname 0.0236 61 H19 8.6625 -6.1395 -2.7760 H 1 noname 0.0236 62 H20 8.5306 -7.6805 -1.9030 H 1 noname 0.0236 63 H21 10.1095 -7.1145 -2.4850 H 1 noname 0.0236 64 H22 0.3889 -1.6036 0.5359 H 1 noname 0.0639 65 H23 6.8006 0.1792 -4.0628 H 1 noname 0.0640 66 H24 8.1925 -3.1446 -7.2967 H 1 noname 0.0658 67 H25 7.2506 0.8412 -6.3007 H 1 noname 0.0631 68 H26 6.8805 -5.9644 -4.6107 H 1 noname 0.0535 69 H27 5.8695 -4.5595 -4.2247 H 1 noname 0.0535 70 H28 6.1515 -5.0164 -5.9216 H 1 noname 0.0535 71 H29 8.1083 0.7844 -9.7045 H 1 noname 0.1274 72 H30 7.6343 1.2653 -8.1665 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