@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446431 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.8875 -10.9152 1.4915 Cl 1 noname -0.0784 2 C1 12.2175 -10.6462 -0.1504 C.2 1 noname 0.0019 3 C2 11.2744 -10.1551 -1.0944 C.2 1 noname 0.0182 4 C3 13.5715 -10.7961 -0.5223 C.2 1 noname 0.0144 5 N1 9.9203 -9.9811 -0.9843 N.3 1 noname 0.0119 6 C4 11.7614 -9.7371 -2.3454 C.2 1 noname -0.0329 7 C5 14.0595 -10.4401 -1.8013 C.2 1 noname -0.0252 8 C6 8.9872 -10.5580 -0.1823 C.2 1 noname 0.0360 9 C7 13.1114 -9.8840 -2.6924 C.2 1 noname -0.0143 10 C8 15.4234 -10.5810 -2.2383 C.2 1 noname 0.0095 11 N2 9.2181 -11.6410 0.6097 N.2 1 noname -0.2591 12 C9 7.6771 -10.0390 -0.2512 C.2 1 noname 0.0074 13 O1 15.6724 -10.1750 -3.4013 O.2 1 noname -0.2957 14 N3 16.5244 -11.1060 -1.5792 N.3 1 noname -0.0726 15 C10 8.2741 -12.2410 1.3778 C.2 1 noname 0.0119 16 C11 6.6620 -10.6219 0.5368 C.2 1 noname 0.0351 17 C12 17.7864 -11.1140 -2.2632 C.3 1 noname -0.0057 18 C13 16.5114 -11.6570 -0.2612 C.3 1 noname -0.0057 19 C14 6.9770 -11.7149 1.3379 C.2 1 noname -0.0219 20 N4 5.3379 -10.3349 0.6778 N.3 1 noname -0.1545 21 C15 5.8259 -12.0939 1.9960 C.2 1 noname -0.0003 22 C16 4.8238 -11.2059 1.6009 C.2 1 noname -0.0025 23 C17 4.6478 -9.3768 -0.0291 C.2 1 noname 0.1303 24 C18 3.5397 -11.2528 2.1910 C.2 1 noname 0.0194 25 O2 5.2398 -8.5867 -0.7981 O.2 1 noname -0.2247 26 O3 3.2867 -9.3088 0.0349 O.3 1 noname -0.1780 27 C19 2.8216 -12.3818 2.5681 C.2 1 noname 0.0334 28 C20 2.7416 -10.1957 2.6041 C.2 1 noname -0.0565 29 C21 2.4836 -8.3116 -0.6120 C.3 1 noname 0.0713 30 N5 1.6645 -11.9997 3.1361 N.2 1 noname -0.2926 31 N6 1.6255 -10.7047 3.1512 N.3 1 noname -0.0169 32 C22 2.5826 -8.4016 -2.1460 C.3 1 noname -0.0356 33 C23 1.0316 -8.6166 -0.2059 C.3 1 noname -0.0356 34 C24 2.8326 -6.8935 -0.1239 C.3 1 noname -0.0356 35 C25 0.5464 -9.9576 3.6862 C.3 1 noname -0.0366 36 H1 14.2085 -11.1491 0.1816 H 1 noname 0.0646 37 H2 9.5432 -9.3780 -1.6443 H 1 noname 0.1357 38 H3 11.1203 -9.3450 -3.0373 H 1 noname 0.0640 39 H4 13.3953 -9.5809 -3.6263 H 1 noname 0.0631 40 H5 7.4780 -9.2449 -0.8582 H 1 noname 0.0676 41 H6 8.5050 -13.0460 1.9619 H 1 noname 0.0847 42 H7 18.5855 -11.5410 -1.6562 H 1 noname 0.0399 43 H8 17.7054 -11.7030 -3.1792 H 1 noname 0.0399 44 H9 18.0694 -10.0929 -2.5232 H 1 noname 0.0399 45 H10 17.4874 -12.0519 0.0218 H 1 noname 0.0399 46 H11 16.2533 -10.8819 0.4608 H 1 noname 0.0399 47 H12 15.8004 -12.4819 -0.2081 H 1 noname 0.0399 48 H13 5.7428 -12.8498 2.6770 H 1 noname 0.0650 49 H14 3.1176 -13.3488 2.4321 H 1 noname 0.0863 50 H15 2.9635 -9.2026 2.5171 H 1 noname 0.0816 51 H16 1.8535 -7.7305 -2.6020 H 1 noname 0.0259 52 H17 3.5786 -8.1166 -2.4820 H 1 noname 0.0259 53 H18 2.3766 -9.4236 -2.4660 H 1 noname 0.0259 54 H19 0.3535 -7.9045 -0.6789 H 1 noname 0.0259 55 H20 0.7665 -9.6266 -0.5199 H 1 noname 0.0259 56 H21 0.9265 -8.5425 0.8771 H 1 noname 0.0259 57 H22 2.1115 -6.1775 -0.5189 H 1 noname 0.0259 58 H23 2.8055 -6.8645 0.9661 H 1 noname 0.0259 59 H24 3.8286 -6.6105 -0.4619 H 1 noname 0.0259 60 H25 0.4204 -10.2136 4.7393 H 1 noname 0.0453 61 H26 -0.3666 -10.2075 3.1453 H 1 noname 0.0453 62 H27 0.7284 -8.8845 3.6003 H 1 noname 0.0453 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 39 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 40 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 41 1 26 16 20 1 27 16 19 1 28 17 42 1 29 17 43 1 30 17 44 1 31 18 45 1 32 18 46 1 33 18 47 1 34 19 21 1 35 20 22 1 36 20 23 1 37 21 22 2 38 21 48 1 39 22 24 1 40 23 25 2 41 23 26 1 42 24 27 1 43 24 28 2 44 26 29 1 45 27 30 2 46 27 49 1 47 28 31 1 48 28 50 1 49 29 32 1 50 29 33 1 51 29 34 1 52 30 31 1 53 31 35 1 54 32 51 1 55 32 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 33 56 1 60 34 57 1 61 34 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1