@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446207 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 32.3881 -8.3454 4.3013 Cl 1 noname -0.0405 2 C1 32.1110 -7.5963 2.8133 C.2 1 noname 0.0520 3 N1 32.3640 -6.2652 2.6794 N.2 1 noname -0.2243 4 C2 31.6289 -8.3333 1.7143 C.2 1 noname 0.0303 5 C3 32.1699 -5.5782 1.5234 C.2 1 noname 0.0216 6 C4 31.4249 -7.6372 0.5153 C.2 1 noname 0.0162 7 C5 31.6748 -6.2712 0.4064 C.2 1 noname 0.0104 8 N2 31.0079 -8.1002 -0.6635 N.3 1 noname -0.1312 9 C6 31.3748 -5.8021 -0.9615 C.3 1 noname 0.0963 10 C7 30.9748 -7.0961 -1.5535 C.2 1 noname 0.1360 11 C8 30.3007 -4.6990 -1.1214 C.3 1 noname 0.0304 12 C9 32.5617 -5.1420 -1.6924 C.3 1 noname 0.0269 13 O1 30.6518 -7.2461 -2.7525 O.2 1 noname -0.2715 14 C10 29.0746 -4.7959 -0.2674 C.2 1 noname 0.0088 15 C11 31.1257 -3.3849 -1.0204 C.3 1 noname 0.0904 16 N3 32.5427 -3.7519 -1.2134 N.3 1 noname -0.3015 17 C12 33.9367 -5.8110 -1.4724 C.3 1 noname -0.0314 18 C13 27.8615 -5.3119 -0.7913 C.2 1 noname 0.0571 19 C14 29.0976 -4.3819 1.0816 C.2 1 noname -0.0387 20 C15 30.7326 -2.3928 -2.0344 C.2 1 noname 0.1395 21 C16 35.0207 -5.3980 -2.4974 C.3 1 noname -0.0367 22 F1 27.8125 -5.7159 -2.0353 F 1 noname -0.1561 23 C17 26.7065 -5.4059 0.0206 C.2 1 noname 0.0372 24 C18 27.9555 -4.4738 1.8897 C.2 1 noname -0.0540 25 O2 30.1985 -1.3238 -1.6643 O.2 1 noname -0.2694 26 N4 30.9706 -2.7148 -3.3294 N.3 1 noname -0.1248 27 C19 35.2247 -3.8709 -2.5273 C.3 1 noname -0.0601 28 C20 36.3447 -6.0609 -2.0753 C.3 1 noname -0.0601 29 C21 34.6647 -5.8909 -3.9144 C.3 1 noname -0.0601 30 Cl2 25.2384 -6.0189 -0.5673 Cl 1 noname -0.0649 31 C22 26.7624 -4.9838 1.3607 C.2 1 noname -0.0143 32 C23 30.6725 -2.0437 -4.4734 C.2 1 noname 0.0199 33 C24 31.0785 -2.6677 -5.6704 C.2 1 noname 0.0358 34 C25 29.9974 -0.8066 -4.5493 C.2 1 noname -0.0138 35 O3 31.7454 -3.8547 -5.6453 O.3 1 noname -0.2694 36 C26 30.8244 -2.0616 -6.9134 C.2 1 noname 0.0171 37 C27 29.7364 -0.2096 -5.7933 C.2 1 noname -0.0231 38 C28 30.9894 -5.0567 -5.4783 C.3 1 noname 0.0424 39 C29 30.1454 -0.8265 -6.9963 C.2 1 noname -0.0048 40 C30 29.8843 -0.2335 -8.2553 C.2 1 noname 0.0085 41 O4 30.2492 -0.7774 -9.3213 O.2 1 noname -0.2975 42 N5 29.2322 0.9345 -8.3813 N.3 1 noname -0.0881 43 H1 31.4389 -9.3343 1.7804 H 1 noname 0.0671 44 H2 32.3749 -4.5811 1.4725 H 1 noname 0.0843 45 H3 30.7778 -9.0222 -0.8555 H 1 noname 0.1371 46 H4 29.9786 -4.7750 -2.1634 H 1 noname 0.0389 47 H5 32.3387 -5.1350 -2.7605 H 1 noname 0.0479 48 H6 31.0346 -2.9318 -0.0333 H 1 noname 0.0569 49 H7 32.9607 -3.7679 -0.2813 H 1 noname 0.1233 50 H8 33.8117 -6.8930 -1.5343 H 1 noname 0.0288 51 H9 34.2887 -5.5669 -0.4693 H 1 noname 0.0288 52 H10 29.9496 -4.0028 1.4907 H 1 noname 0.0626 53 H11 27.9924 -4.1687 2.8627 H 1 noname 0.0623 54 H12 31.4225 -3.5628 -3.4583 H 1 noname 0.1372 55 H13 35.4036 -3.5008 -1.5182 H 1 noname 0.0236 56 H14 34.3426 -3.3818 -2.9403 H 1 noname 0.0236 57 H15 36.0837 -3.6258 -3.1543 H 1 noname 0.0236 58 H16 36.2277 -7.1459 -2.0573 H 1 noname 0.0236 59 H17 36.6327 -5.7179 -1.0803 H 1 noname 0.0236 60 H18 37.1347 -5.8019 -2.7813 H 1 noname 0.0236 61 H19 33.8006 -5.3508 -4.3013 H 1 noname 0.0236 62 H20 34.4396 -6.9569 -3.8913 H 1 noname 0.0236 63 H21 35.5067 -5.7199 -4.5864 H 1 noname 0.0236 64 H22 25.9374 -5.0448 1.9608 H 1 noname 0.0639 65 H23 29.6854 -0.3286 -3.7052 H 1 noname 0.0640 66 H24 31.1374 -2.5356 -7.7634 H 1 noname 0.0658 67 H25 29.2443 0.6844 -5.8112 H 1 noname 0.0631 68 H26 31.6723 -5.9057 -5.4742 H 1 noname 0.0535 69 H27 30.4433 -5.0436 -4.5332 H 1 noname 0.0535 70 H28 30.2833 -5.1746 -6.3023 H 1 noname 0.0535 71 H29 29.0761 1.3006 -9.2653 H 1 noname 0.1274 72 H30 28.9182 1.4086 -7.5972 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