@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442272 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.8668 -4.5500 4.3677 Cl 1 noname -0.0607 2 C1 13.5618 -5.1589 2.9387 C.2 1 noname 0.0542 3 C2 14.0838 -4.2188 2.0187 C.2 1 noname 0.0560 4 C3 13.6037 -6.5549 2.6427 C.2 1 noname 0.0302 5 F1 14.0567 -2.9277 2.2327 F 1 noname -0.1575 6 C4 14.6517 -4.6488 0.8127 C.2 1 noname 0.0108 7 C5 14.1967 -6.9649 1.4137 C.2 1 noname 0.0006 8 C6 13.0096 -7.5679 3.5758 C.3 1 noname 0.0348 9 C7 14.7107 -6.0138 0.5137 C.2 1 noname -0.0095 10 Cl2 14.3477 -8.5840 0.9188 Cl 1 noname -0.0816 11 S1 11.2835 -7.2099 3.9799 S.3 1 noname -0.1008 12 C8 13.8366 -7.7529 4.8619 C.3 1 noname -0.0487 13 C9 10.5194 -7.3008 2.4249 C.2 1 noname -0.0049 14 C10 10.0473 -8.5148 1.9129 C.2 1 noname 0.0423 15 C11 10.4063 -6.1477 1.6329 C.2 1 noname -0.0121 16 N1 9.5022 -8.5428 0.6769 N.2 1 noname -0.2602 17 N2 10.1343 -9.6468 2.6230 N.3 1 noname -0.1131 18 C12 9.8553 -6.1707 0.3258 C.2 1 noname -0.0369 19 C13 9.3952 -7.4407 -0.1070 C.2 1 noname 0.0047 20 C14 9.7882 -4.9916 -0.5061 C.2 1 noname -0.0230 21 C15 9.2402 -5.0215 -1.8131 C.2 1 noname -0.0317 22 C16 10.2712 -3.7315 -0.0680 C.2 1 noname -0.0317 23 C17 9.1971 -3.8794 -2.6301 C.2 1 noname -0.0129 24 C18 10.2291 -2.5894 -0.8840 C.2 1 noname -0.0129 25 C19 9.7201 -2.6413 -2.1980 C.2 1 noname -0.0100 26 C20 9.6521 -1.4972 -3.0490 C.2 1 noname 0.0153 27 O1 8.8599 -1.5602 -4.0200 O.2 1 noname -0.2949 28 N3 10.3480 -0.3141 -2.9150 N.3 1 noname -0.0662 29 C21 11.6040 -0.1781 -2.2349 C.3 1 noname 0.0189 30 C22 9.8749 0.8879 -3.5369 C.3 1 noname 0.0189 31 C23 12.6590 0.4409 -3.1689 C.3 1 noname 0.0113 32 C24 10.9319 1.4489 -4.4969 C.3 1 noname 0.0113 33 N4 12.1739 1.7070 -3.7478 N.3 1 noname -0.3037 34 C25 13.1949 2.2721 -4.6458 C.3 1 noname -0.0132 35 H1 15.0247 -3.9697 0.1477 H 1 noname 0.0654 36 H2 12.9825 -8.5549 3.1198 H 1 noname 0.0468 37 H3 15.1316 -6.3028 -0.3712 H 1 noname 0.0639 38 H4 13.4196 -8.5809 5.4350 H 1 noname 0.0245 39 H5 13.8185 -6.8598 5.4830 H 1 noname 0.0245 40 H6 14.8706 -7.9898 4.6050 H 1 noname 0.0245 41 H7 10.7593 -5.2837 2.0359 H 1 noname 0.0642 42 H8 9.8032 -10.4768 2.2470 H 1 noname 0.1258 43 H9 10.5242 -9.6348 3.5111 H 1 noname 0.1258 44 H10 8.9762 -7.5677 -1.0260 H 1 noname 0.0846 45 H11 8.8581 -5.8806 -2.2041 H 1 noname 0.0629 46 H12 10.6611 -3.6114 0.8650 H 1 noname 0.0629 47 H13 8.7900 -3.9664 -3.5630 H 1 noname 0.0630 48 H14 10.5501 -1.7073 -0.4859 H 1 noname 0.0630 49 H15 12.0200 -1.1321 -1.9178 H 1 noname 0.0449 50 H16 11.4760 0.4669 -1.3638 H 1 noname 0.0449 51 H17 8.9449 0.7439 -4.0919 H 1 noname 0.0449 52 H18 9.6869 1.6299 -2.7588 H 1 noname 0.0449 53 H19 12.8889 -0.2710 -3.9639 H 1 noname 0.0443 54 H20 13.5670 0.6290 -2.5928 H 1 noname 0.0443 55 H21 11.1079 0.7339 -5.3029 H 1 noname 0.0443 56 H22 10.5598 2.3820 -4.9229 H 1 noname 0.0443 57 H23 12.8369 3.2152 -5.0608 H 1 noname 0.0394 58 H24 14.1109 2.4631 -4.0858 H 1 noname 0.0394 59 H25 13.4119 1.5811 -5.4628 H 1 noname 0.0394 @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 8 1 8 6 9 2 9 6 35 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 36 1 15 9 37 1 16 11 13 1 17 12 38 1 18 12 39 1 19 12 40 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 41 1 26 16 19 2 27 17 42 1 28 17 43 1 29 18 20 1 30 18 19 1 31 19 44 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 45 1 36 22 24 2 37 22 46 1 38 23 25 2 39 23 47 1 40 24 25 1 41 24 48 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 49 1 49 29 50 1 50 30 32 1 51 30 51 1 52 30 52 1 53 31 33 1 54 31 53 1 55 31 54 1 56 32 33 1 57 32 55 1 58 32 56 1 59 33 34 1 60 34 57 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1