@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446204 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.1908 -19.2815 3.2259 Cl 1 noname -0.0407 2 C1 18.9158 -18.0825 2.0690 C.2 1 noname 0.0497 3 N1 18.5048 -16.8514 2.4800 N.2 1 noname -0.2001 4 C2 19.1057 -18.3454 0.6951 C.2 1 noname 0.0024 5 C3 18.2667 -15.8654 1.5851 C.2 1 noname 0.0528 6 C4 18.8617 -17.3244 -0.2428 C.2 1 noname -0.0165 7 N2 17.8717 -14.6124 1.8011 N.3 1 noname -0.1078 8 C5 18.4307 -16.0703 0.2192 C.2 1 noname 0.0092 9 C6 17.7596 -13.9733 0.6262 C.2 1 noname 0.1419 10 C7 18.0936 -14.8463 -0.5257 C.3 1 noname 0.0964 11 O1 17.4436 -12.7673 0.5342 O.2 1 noname -0.2702 12 C8 16.9876 -15.0313 -1.5886 C.3 1 noname 0.0304 13 C9 19.2326 -14.2963 -1.4087 C.3 1 noname 0.0269 14 C10 15.6026 -15.3262 -1.1036 C.2 1 noname 0.0088 15 C11 17.1526 -13.7612 -2.4576 C.3 1 noname 0.0904 16 N3 18.5625 -13.3432 -2.3076 N.3 1 noname -0.3015 17 C12 20.4055 -13.6462 -0.6386 C.3 1 noname -0.0314 18 C13 15.0325 -16.6152 -1.2565 C.2 1 noname 0.0571 19 C14 14.8225 -14.3162 -0.4976 C.2 1 noname -0.0387 20 C15 16.7885 -13.9812 -3.8705 C.2 1 noname 0.1395 21 C16 21.6665 -13.3502 -1.4855 C.3 1 noname -0.0367 22 F1 15.7335 -17.5711 -1.8105 F 1 noname -0.1561 23 C17 13.7165 -16.8801 -0.8095 C.2 1 noname 0.0372 24 C18 13.5164 -14.5741 -0.0575 C.2 1 noname -0.0540 25 O2 17.6695 -13.8271 -4.7475 O.2 1 noname -0.2694 26 N4 15.5205 -14.3802 -4.1455 N.3 1 noname -0.1248 27 C19 21.3664 -12.3671 -2.6325 C.3 1 noname -0.0601 28 C20 22.7114 -12.7051 -0.5545 C.3 1 noname -0.0601 29 C21 22.2694 -14.6421 -2.0705 C.3 1 noname -0.0601 30 Cl2 12.9974 -18.4071 -0.9784 Cl 1 noname -0.0649 31 C22 12.9655 -15.8531 -0.2095 C.2 1 noname -0.0143 32 C23 14.9305 -14.6561 -5.3454 C.2 1 noname 0.0199 33 C24 13.6035 -15.1331 -5.2884 C.2 1 noname 0.0358 34 C25 15.5424 -14.5021 -6.6103 C.2 1 noname -0.0138 35 O3 13.0324 -15.2761 -4.0493 O.3 1 noname -0.2694 36 C26 12.9184 -15.4560 -6.4783 C.2 1 noname 0.0171 37 C27 14.8514 -14.8230 -7.7883 C.2 1 noname -0.0231 38 C28 11.7243 -15.8220 -3.8593 C.3 1 noname 0.0424 39 C29 13.5284 -15.3090 -7.7453 C.2 1 noname -0.0048 40 C30 12.8413 -15.6440 -8.9362 C.2 1 noname 0.0085 41 O4 13.3823 -15.5089 -10.0592 O.2 1 noname -0.2975 42 N5 11.5893 -16.1289 -8.9392 N.3 1 noname -0.0881 43 H1 19.4187 -19.2644 0.3771 H 1 noname 0.0654 44 H2 18.9886 -17.4953 -1.2397 H 1 noname 0.0628 45 H3 17.7026 -14.2203 2.6702 H 1 noname 0.1386 46 H4 17.3186 -15.8642 -2.2136 H 1 noname 0.0389 47 H5 19.6155 -15.1162 -2.0176 H 1 noname 0.0479 48 H6 16.5395 -12.9472 -2.0695 H 1 noname 0.0569 49 H7 19.0005 -13.4422 -3.2265 H 1 noname 0.1233 50 H8 20.6935 -14.3172 0.1723 H 1 noname 0.0288 51 H9 20.0565 -12.7112 -0.1986 H 1 noname 0.0288 52 H10 15.1984 -13.3772 -0.3775 H 1 noname 0.0626 53 H11 12.9664 -13.8291 0.3735 H 1 noname 0.0623 54 H12 14.9494 -14.5031 -3.3704 H 1 noname 0.1372 55 H13 20.8323 -11.4991 -2.2465 H 1 noname 0.0236 56 H14 20.7614 -12.8531 -3.3964 H 1 noname 0.0236 57 H15 22.2994 -12.0381 -3.0905 H 1 noname 0.0236 58 H16 22.9584 -13.3891 0.2585 H 1 noname 0.0236 59 H17 22.3134 -11.7821 -0.1335 H 1 noname 0.0236 60 H18 23.6193 -12.4771 -1.1125 H 1 noname 0.0236 61 H19 21.6093 -15.0621 -2.8274 H 1 noname 0.0236 62 H20 22.4194 -15.3771 -1.2785 H 1 noname 0.0236 63 H21 23.2304 -14.4221 -2.5354 H 1 noname 0.0236 64 H22 12.0124 -16.0271 0.1155 H 1 noname 0.0639 65 H23 16.4944 -14.1480 -6.6913 H 1 noname 0.0640 66 H24 11.9614 -15.8020 -6.4193 H 1 noname 0.0658 67 H25 15.3284 -14.7000 -8.6852 H 1 noname 0.0631 68 H26 11.4993 -15.8399 -2.7923 H 1 noname 0.0535 69 H27 10.9783 -15.2070 -4.3662 H 1 noname 0.0535 70 H28 11.6843 -16.8420 -4.2462 H 1 noname 0.0535 71 H29 11.1662 -16.3499 -9.7831 H 1 noname 0.1274 72 H30 11.1122 -16.2569 -8.1061 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 1 8 5 8 2 9 6 8 1 10 6 44 1 11 7 9 1 12 7 45 1 13 8 10 1 14 9 11 2 15 9 10 1 16 10 12 1 17 10 13 1 18 12 14 1 19 12 15 1 20 12 46 1 21 13 16 1 22 13 17 1 23 13 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