@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444046 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.1419 -21.6517 0.8920 O.3 1 noname -0.3930 2 C1 3.1258 -22.5356 1.4101 C.3 1 noname 0.0542 3 C2 4.3987 -22.4356 0.5561 C.3 1 noname -0.0255 4 C3 2.5828 -23.9725 1.3891 C.3 1 noname -0.0255 5 C4 5.4616 -23.4215 1.0641 C.3 1 noname -0.0349 6 C5 3.6487 -24.9585 1.8901 C.3 1 noname -0.0349 7 C6 4.9236 -24.8624 1.0292 C.3 1 noname 0.0129 8 N1 5.9445 -25.7264 1.5152 N.3 1 noname -0.0977 9 C7 5.9164 -27.0793 1.4213 C.2 1 noname 0.0572 10 N2 4.8335 -27.6172 0.8083 N.2 1 noname -0.2436 11 C8 6.9504 -27.9192 1.9163 C.2 1 noname -0.0152 12 C9 4.6704 -28.9442 0.6354 C.2 1 noname 0.0849 13 C10 8.1223 -27.4282 2.5843 C.2 1 noname 0.0186 14 C11 6.7383 -29.3021 1.7054 C.2 1 noname 0.0279 15 N3 5.6314 -29.7731 1.0864 N.2 1 noname -0.2670 16 N4 3.5784 -29.4501 0.0355 N.3 1 noname -0.0690 17 N5 8.2882 -26.0882 2.7674 N.2 1 noname -0.2427 18 C12 9.1522 -28.2611 3.0894 C.2 1 noname -0.0145 19 C13 2.5185 -28.6341 -0.4383 C.3 1 noname 0.0069 20 C14 9.3451 -25.5052 3.3844 C.2 1 noname 0.0003 21 C15 10.2661 -27.7021 3.7354 C.2 1 noname -0.0379 22 C16 1.4255 -29.5200 -1.0623 C.3 1 noname 0.0133 23 C17 10.3710 -26.3131 3.8884 C.2 1 noname -0.0291 24 C18 0.2915 -28.7200 -1.5672 C.2 1 noname -0.0570 25 C19 0.0034 -28.6690 -2.9471 C.2 1 noname -0.0637 26 C20 -0.5245 -28.0020 -0.6692 C.2 1 noname -0.0637 27 C21 -1.0795 -27.9069 -3.4201 C.2 1 noname -0.0630 28 C22 -1.6074 -27.2410 -1.1411 C.2 1 noname -0.0630 29 C23 -1.8845 -27.1929 -2.5171 C.2 1 noname -0.0684 30 H1 1.2999 -21.6457 1.3930 H 1 noname 0.2104 31 H2 3.3557 -22.2496 2.4371 H 1 noname 0.0600 32 H3 4.1587 -22.6636 -0.4837 H 1 noname 0.0293 33 H4 4.7926 -21.4206 0.6152 H 1 noname 0.0293 34 H5 2.2967 -24.2385 0.3702 H 1 noname 0.0293 35 H6 1.7047 -24.0365 2.0321 H 1 noname 0.0293 36 H7 6.3445 -23.3495 0.4282 H 1 noname 0.0283 37 H8 5.7376 -23.1575 2.0861 H 1 noname 0.0283 38 H9 3.8916 -24.7304 2.9291 H 1 noname 0.0283 39 H10 3.2376 -25.9664 1.8391 H 1 noname 0.0283 40 H11 4.6865 -25.1184 -0.0056 H 1 noname 0.0468 41 H12 6.7205 -25.3104 1.9162 H 1 noname 0.1299 42 H13 7.4183 -29.9920 2.0174 H 1 noname 0.0848 43 H14 3.5124 -30.4120 -0.0664 H 1 noname 0.1312 44 H15 9.1111 -29.2750 2.9984 H 1 noname 0.0645 45 H16 2.1034 -28.0641 0.3955 H 1 noname 0.0436 46 H17 2.8994 -27.9421 -1.1933 H 1 noname 0.0436 47 H18 9.3911 -24.4912 3.4794 H 1 noname 0.0839 48 H19 11.0020 -28.3091 4.0964 H 1 noname 0.0623 49 H20 1.8744 -30.0960 -1.8732 H 1 noname 0.0329 50 H21 1.0584 -30.2209 -0.3092 H 1 noname 0.0329 51 H22 11.1770 -25.8991 4.3574 H 1 noname 0.0638 52 H23 0.5824 -29.1839 -3.6100 H 1 noname 0.0625 53 H24 -0.3315 -28.0339 0.3327 H 1 noname 0.0625 54 H25 -1.2805 -27.8729 -4.4200 H 1 noname 0.0622 55 H26 -2.1924 -26.7250 -0.4841 H 1 noname 0.0622 56 H27 -2.6705 -26.6409 -2.8610 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 4 1 5 2 31 1 6 3 5 1 7 3 32 1 8 3 33 1 9 4 6 1 10 4 34 1 11 4 35 1 12 5 7 1 13 5 36 1 14 5 37 1 15 6 7 1 16 6 38 1 17 6 39 1 18 7 8 1 19 7 40 1 20 8 9 1 21 8 41 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 42 1 33 16 19 1 34 16 43 1 35 17 20 1 36 18 21 2 37 18 44 1 38 19 22 1 39 19 45 1 40 19 46 1 41 20 23 2 42 20 47 1 43 21 23 1 44 21 48 1 45 22 24 1 46 22 49 1 47 22 50 1 48 23 51 1 49 24 25 2 50 24 26 1 51 25 27 1 52 25 52 1 53 26 28 2 54 26 53 1 55 27 29 2 56 27 54 1 57 28 29 1 58 28 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1