@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447511 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.4707 -4.3480 -0.7976 Cl 1 noname -0.0860 2 C1 15.9136 -4.2780 -0.1416 C.2 1 noname -0.0203 3 C2 15.1326 -3.1139 -0.3035 C.2 1 noname -0.0296 4 C3 15.3936 -5.3850 0.5654 C.2 1 noname -0.0342 5 C4 13.8435 -3.0749 0.2534 C.2 1 noname -0.0473 6 C5 14.0975 -5.3349 1.1135 C.2 1 noname -0.0534 7 C6 13.3345 -4.1668 0.9505 C.2 1 noname -0.0536 8 C7 12.8865 -1.9788 0.1755 C.3 1 noname 0.0169 9 C8 11.9774 -3.9308 1.4275 C.3 1 noname 0.0156 10 C9 11.7094 -2.4548 1.0595 C.3 1 noname 0.0153 11 N1 10.4113 -2.3277 0.3776 N.3 1 noname -0.3076 12 C10 10.0243 -0.9186 0.2126 C.3 1 noname 0.0399 13 C11 8.7292 -0.8376 -0.4683 C.2 1 noname 0.0344 14 N2 8.5052 -0.2465 -1.6542 N.2 1 noname -0.2879 15 C12 7.5252 -1.3495 -0.0062 C.2 1 noname 0.0276 16 N3 7.2451 -0.3715 -1.9382 N.3 1 noname 0.0018 17 C13 6.5881 -1.0365 -0.9742 C.2 1 noname -0.0302 18 N4 5.2771 -1.3615 -0.9251 N.3 1 noname -0.1157 19 C14 4.3630 -1.0664 -1.8851 C.2 1 noname 0.1243 20 O1 4.6740 -0.4344 -2.9190 O.2 1 noname -0.2533 21 N5 3.0709 -1.4504 -1.7750 N.3 1 noname -0.1214 22 C15 2.5709 -2.1453 -0.7290 C.2 1 noname 0.0037 23 C16 2.7249 -3.5413 -0.6300 C.2 1 noname 0.0210 24 C17 1.8478 -1.4783 0.2830 C.2 1 noname -0.0161 25 C18 2.1728 -4.2473 0.4380 C.2 1 noname 0.0062 26 C19 3.3728 -4.4823 -1.5489 C.3 1 noname 0.0448 27 C20 1.3028 -2.1952 1.3700 C.2 1 noname -0.0376 28 C21 2.4958 -5.5872 0.2811 C.2 1 noname 0.0204 29 C22 1.4628 -3.5922 1.4571 C.2 1 noname -0.0152 30 N6 3.2108 -5.7062 -0.8588 N.3 1 noname -0.0621 31 C23 4.8958 -4.4422 -1.7089 C.3 1 noname -0.0316 32 O2 2.3697 -6.4742 1.1541 O.2 1 noname -0.2939 33 C24 4.1628 -6.7072 -1.1568 C.3 1 noname 0.0068 34 C25 5.2347 -5.9252 -1.9358 C.3 1 noname -0.0380 35 H1 15.4915 -2.3069 -0.8165 H 1 noname 0.0641 36 H2 15.9536 -6.2309 0.6844 H 1 noname 0.0638 37 H3 13.7185 -6.1359 1.6195 H 1 noname 0.0626 38 H4 12.5754 -1.8317 -0.8594 H 1 noname 0.0332 39 H5 13.3164 -1.0598 0.5755 H 1 noname 0.0332 40 H6 11.9183 -4.0697 2.5086 H 1 noname 0.0332 41 H7 11.2803 -4.6007 0.9225 H 1 noname 0.0332 42 H8 11.6953 -1.8687 1.9816 H 1 noname 0.0471 43 H9 10.5213 -2.7257 -0.5583 H 1 noname 0.1229 44 H10 10.7713 -0.3936 -0.3832 H 1 noname 0.0495 45 H11 9.9452 -0.4386 1.1887 H 1 noname 0.0495 46 H12 7.3671 -1.8565 0.8648 H 1 noname 0.0674 47 H13 6.8271 -0.0304 -2.7451 H 1 noname 0.1766 48 H14 4.9660 -1.8504 -0.1481 H 1 noname 0.1398 49 H15 2.4619 -1.1923 -2.4840 H 1 noname 0.1385 50 H16 1.7178 -0.4672 0.2330 H 1 noname 0.0639 51 H17 2.8728 -4.5132 -2.5189 H 1 noname 0.0523 52 H18 0.7867 -1.6992 2.0971 H 1 noname 0.0623 53 H19 1.0707 -4.1142 2.2421 H 1 noname 0.0630 54 H20 5.3758 -4.0921 -0.7938 H 1 noname 0.0286 55 H21 5.1968 -3.8291 -2.5598 H 1 noname 0.0286 56 H22 4.5927 -7.1301 -0.2457 H 1 noname 0.0436 57 H23 3.7237 -7.4931 -1.7728 H 1 noname 0.0436 58 H24 6.2367 -6.1581 -1.5738 H 1 noname 0.0280 59 H25 5.1577 -6.1602 -2.9988 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 36 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 37 1 12 7 9 1 13 8 10 1 14 8 38 1 15 8 39 1 16 9 10 1 17 9 40 1 18 9 41 1 19 10 11 1 20 10 42 1 21 11 12 1 22 11 43 1 23 12 13 1 24 12 44 1 25 12 45 1 26 13 14 2 27 13 15 1 28 14 16 1 29 15 17 2 30 15 46 1 31 16 17 1 32 16 47 1 33 17 18 1 34 18 19 1 35 18 48 1 36 19 20 2 37 19 21 1 38 21 22 1 39 21 49 1 40 22 23 2 41 22 24 1 42 23 25 1 43 23 26 1 44 24 27 2 45 24 50 1 46 25 28 1 47 25 29 2 48 26 30 1 49 26 31 1 50 26 51 1 51 27 29 1 52 27 52 1 53 28 32 2 54 28 30 1 55 29 53 1 56 30 33 1 57 31 34 1 58 31 54 1 59 31 55 1 60 33 34 1 61 33 56 1 62 33 57 1 63 34 58 1 64 34 59 1 @SUBSTRUCTURE 1 noname 1