@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446564 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5472 -12.2709 4.7499 O.2 1 noname -0.2586 2 C1 0.6547 -12.0638 4.8649 C.2 1 noname 0.0855 3 O2 1.1166 -11.4857 5.9770 O.3 1 noname -0.2100 4 C2 1.5327 -12.4357 3.8579 C.2 1 noname -0.0098 5 C3 0.2116 -11.1076 7.0161 C.3 1 noname 0.0457 6 C4 2.8737 -11.9977 3.8740 C.2 1 noname 0.0210 7 C5 1.1136 -13.2617 2.7919 C.2 1 noname -0.0126 8 C6 3.7647 -12.3657 2.8540 C.2 1 noname 0.0382 9 C7 1.9976 -13.6647 1.7699 C.2 1 noname -0.0027 10 O3 5.0387 -11.9136 2.9160 O.3 1 noname -0.2747 11 C8 3.3266 -13.1887 1.7979 C.2 1 noname 0.0389 12 C9 1.5035 -14.5327 0.6689 C.3 1 noname 0.0238 13 O4 4.1836 -13.5217 0.8049 O.3 1 noname -0.2733 14 C10 1.5255 -16.0807 0.9130 C.3 1 noname -0.0222 15 C11 2.9945 -16.5847 1.1610 C.3 1 noname -0.0260 16 C12 0.6254 -16.4457 2.1371 C.3 1 noname -0.0382 17 C13 0.9204 -16.7017 -0.3690 C.3 1 noname -0.0588 18 C14 3.1575 -18.0377 1.7031 C.3 1 noname -0.0085 19 C15 3.9525 -16.4066 -0.0419 C.3 1 noname -0.0456 20 C16 0.7433 -17.9287 2.5152 C.3 1 noname -0.0493 21 C17 -0.8756 -16.1356 1.9581 C.3 1 noname -0.0620 22 C18 3.0224 -19.0537 0.6641 C.2 1 noname -0.0759 23 C19 2.1924 -18.2397 2.8952 C.3 1 noname -0.0435 24 C20 4.5785 -18.2067 2.2952 C.3 1 noname -0.0556 25 C21 3.9135 -17.5506 -1.0729 C.3 1 noname -0.0344 26 C22 3.4054 -18.8097 -0.5968 C.2 1 noname -0.0801 27 C23 2.6003 -20.3978 1.0011 C.3 1 noname -0.0434 28 H1 0.7755 -10.6696 7.8392 H 1 noname 0.0536 29 H2 -0.5014 -10.3725 6.6392 H 1 noname 0.0536 30 H3 -0.3274 -11.9846 7.3792 H 1 noname 0.0536 31 H4 3.2087 -11.4006 4.6311 H 1 noname 0.0659 32 H5 0.1455 -13.5827 2.7639 H 1 noname 0.0634 33 H6 5.6287 -12.2196 2.1990 H 1 noname 0.2183 34 H7 2.0765 -14.3106 -0.2300 H 1 noname 0.0322 35 H8 0.4824 -14.2306 0.4349 H 1 noname 0.0322 36 H9 5.0766 -13.1316 0.8730 H 1 noname 0.2183 37 H10 3.3845 -15.9426 1.9501 H 1 noname 0.0317 38 H11 0.9743 -15.8836 3.0022 H 1 noname 0.0305 39 H12 -0.0976 -16.3436 -0.5170 H 1 noname 0.0236 40 H13 1.4984 -16.3986 -1.2380 H 1 noname 0.0236 41 H14 0.9034 -17.7868 -0.3069 H 1 noname 0.0236 42 H15 4.9695 -16.3406 0.3471 H 1 noname 0.0273 43 H16 3.7515 -15.4755 -0.5639 H 1 noname 0.0273 44 H17 0.1103 -18.1317 3.3793 H 1 noname 0.0270 45 H18 0.4173 -18.5577 1.6892 H 1 noname 0.0270 46 H19 -1.0297 -15.1095 1.6342 H 1 noname 0.0233 47 H20 -1.3187 -16.8116 1.2272 H 1 noname 0.0233 48 H21 -1.3847 -16.2756 2.9123 H 1 noname 0.0233 49 H22 2.4814 -17.5696 3.7073 H 1 noname 0.0275 50 H23 2.2524 -19.2617 3.2723 H 1 noname 0.0275 51 H24 4.7835 -17.4086 3.0103 H 1 noname 0.0239 52 H25 4.6595 -19.1647 2.8112 H 1 noname 0.0239 53 H26 5.3335 -18.1746 1.5092 H 1 noname 0.0239 54 H27 4.9265 -17.7116 -1.4409 H 1 noname 0.0310 55 H28 3.3044 -17.2415 -1.9219 H 1 noname 0.0310 56 H29 3.3393 -19.5406 -1.2618 H 1 noname 0.0575 57 H30 3.2393 -20.7898 1.7922 H 1 noname 0.0276 58 H31 2.6643 -21.0697 0.1441 H 1 noname 0.0276 59 H32 1.5692 -20.3888 1.3492 H 1 noname 0.0276 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 28 1 8 5 29 1 9 5 30 1 10 6 8 1 11 6 31 1 12 7 9 2 13 7 32 1 14 8 10 1 15 8 11 2 16 9 12 1 17 9 11 1 18 10 33 1 19 11 13 1 20 12 14 1 21 12 34 1 22 12 35 1 23 13 36 1 24 14 15 1 25 14 16 1 26 14 17 1 27 15 18 1 28 15 19 1 29 15 37 1 30 16 20 1 31 16 21 1 32 16 38 1 33 17 39 1 34 17 40 1 35 17 41 1 36 18 22 1 37 18 23 1 38 18 24 1 39 19 25 1 40 19 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 26 2 49 22 27 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 26 1 56 25 54 1 57 25 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1