@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446195 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.0783 -11.3576 -4.0787 Cl 1 noname -0.0649 2 C1 22.3853 -10.3785 -2.8777 C.2 1 noname 0.0372 3 C2 22.7892 -9.0385 -2.6756 C.2 1 noname 0.0571 4 C3 21.3813 -10.9345 -2.0647 C.2 1 noname -0.0143 5 F1 23.7342 -8.5255 -3.4216 F 1 noname -0.1561 6 C4 22.1912 -8.2495 -1.6596 C.2 1 noname 0.0089 7 C5 20.7852 -10.1645 -1.0556 C.2 1 noname -0.0540 8 C6 21.1882 -8.8364 -0.8566 C.2 1 noname -0.0387 9 C7 22.6131 -6.8324 -1.4316 C.3 1 noname 0.0311 10 C8 23.4990 -6.5454 -0.1975 C.3 1 noname 0.1042 11 C9 21.4691 -5.7904 -1.2865 C.3 1 noname 0.0904 12 C10 23.1580 -7.2583 1.0634 C.2 1 noname 0.1367 13 C11 24.8790 -7.0213 -0.3305 C.2 1 noname 0.0470 14 C12 23.3520 -5.0154 -0.0965 C.3 1 noname 0.0276 15 N1 21.9040 -4.8334 -0.2465 N.3 1 noname -0.3014 16 C13 21.1691 -5.1074 -2.5594 C.2 1 noname 0.1395 17 O1 22.0710 -7.1283 1.6664 O.2 1 noname -0.2712 18 N2 24.1749 -8.0172 1.5214 N.3 1 noname -0.1283 19 S1 26.1359 -6.7473 -1.4864 S.3 1 noname -0.1875 20 C14 25.2019 -7.8762 0.6865 C.2 1 noname 0.0309 21 C15 23.8869 -4.3743 1.2045 C.3 1 noname -0.0314 22 O2 20.7060 -5.7993 -3.4924 O.2 1 noname -0.2694 23 N3 21.4390 -3.7804 -2.6664 N.3 1 noname -0.1248 24 C16 27.1088 -7.8362 -0.5354 C.2 1 noname 0.0651 25 C17 26.4899 -8.3662 0.5985 C.2 1 noname 0.0332 26 C18 23.9149 -2.8253 1.2075 C.3 1 noname -0.0367 27 C19 21.2780 -2.9313 -3.7193 C.2 1 noname 0.0199 28 Cl2 28.6958 -8.2162 -0.9683 Cl 1 noname -0.0513 29 C20 22.4979 -2.2283 1.1086 C.3 1 noname -0.0601 30 C21 24.5368 -2.3703 2.5415 C.3 1 noname -0.0601 31 C22 24.7818 -2.2743 0.0586 C.3 1 noname -0.0601 32 C23 21.6819 -1.5963 -3.5023 C.2 1 noname 0.0358 33 C24 20.7480 -3.2883 -4.9782 C.2 1 noname -0.0138 34 O3 22.1938 -1.2862 -2.2703 O.3 1 noname -0.2694 35 C25 21.5509 -0.6453 -4.5362 C.2 1 noname 0.0171 36 C26 20.6209 -2.3343 -6.0001 C.2 1 noname -0.0231 37 C27 22.6618 0.0207 -1.9232 C.3 1 noname 0.0424 38 C28 21.0188 -0.9952 -5.7961 C.2 1 noname -0.0048 39 C29 20.8898 -0.0252 -6.8201 C.2 1 noname 0.0085 40 O4 21.2408 1.1617 -6.6410 O.2 1 noname -0.2975 41 N4 20.3858 -0.3161 -8.0310 N.3 1 noname -0.0881 42 H1 21.0782 -11.9004 -2.1976 H 1 noname 0.0639 43 H2 20.0572 -10.5704 -0.4666 H 1 noname 0.0623 44 H3 20.7401 -8.2954 -0.1185 H 1 noname 0.0626 45 H4 23.2131 -6.5144 -2.2885 H 1 noname 0.0389 46 H5 20.5481 -6.2514 -0.9314 H 1 noname 0.0569 47 H6 23.8559 -4.5633 -0.9524 H 1 noname 0.0480 48 H7 21.4970 -5.1764 0.6275 H 1 noname 0.1233 49 H8 24.1659 -8.5472 2.3335 H 1 noname 0.1371 50 H9 24.9058 -4.7302 1.3625 H 1 noname 0.0288 51 H10 23.2749 -4.7102 2.0425 H 1 noname 0.0288 52 H11 21.8100 -3.3773 -1.8643 H 1 noname 0.1372 53 H12 26.9188 -9.0141 1.2605 H 1 noname 0.0664 54 H13 21.8498 -2.6832 1.8586 H 1 noname 0.0236 55 H14 22.0808 -2.4062 0.1186 H 1 noname 0.0236 56 H15 22.5368 -1.1523 1.2786 H 1 noname 0.0236 57 H16 25.5498 -2.7642 2.6326 H 1 noname 0.0236 58 H17 23.9368 -2.7373 3.3756 H 1 noname 0.0236 59 H18 24.5748 -1.2813 2.5846 H 1 noname 0.0236 60 H19 24.2978 -2.4522 -0.9013 H 1 noname 0.0236 61 H20 25.7578 -2.7602 0.0646 H 1 noname 0.0236 62 H21 24.9188 -1.1992 0.1826 H 1 noname 0.0236 63 H22 20.4459 -4.2412 -5.1682 H 1 noname 0.0640 64 H23 21.8468 0.3167 -4.3661 H 1 noname 0.0658 65 H24 20.2309 -2.6282 -6.8961 H 1 noname 0.0631 66 H25 23.0168 0.0048 -0.8931 H 1 noname 0.0535 67 H26 23.4857 0.3117 -2.5761 H 1 noname 0.0535 68 H27 21.8518 0.7467 -2.0051 H 1 noname 0.0535 69 H28 20.3157 0.3828 -8.6989 H 1 noname 0.1274 70 H29 20.0937 -1.2160 -8.2390 H 1 noname 0.1274 @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 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 1 25 13 20 2 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 49 1 34 19 24 1 35 20 25 1 36 21 26 1 37 21 50 1 38 21 51 1 39 23 27 1 40 23 52 1 41 24 28 1 42 24 25 2 43 25 53 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 29 54 1 50 29 55 1 51 29 56 1 52 30 57 1 53 30 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 34 1 59 32 35 1 60 33 36 2 61 33 63 1 62 34 37 1 63 35 38 2 64 35 64 1 65 36 38 1 66 36 65 1 67 37 66 1 68 37 67 1 69 37 68 1 70 38 39 1 71 39 40 2 72 39 41 1 73 41 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1