@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440172 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 25.8147 -12.8523 -3.7796 S 1 noname -0.0657 2 O1 27.1325 -13.7222 -3.9655 O.2 1 noname -0.1945 3 O2 25.3727 -11.6544 -4.7245 O.2 1 noname -0.1945 4 N1 25.8587 -12.1994 -2.2337 N.3 1 noname 0.0014 5 C1 24.4217 -13.9892 -3.7495 C.3 1 noname 0.0602 6 C2 27.0545 -11.6743 -1.6937 C.3 1 noname 0.0371 7 C3 26.8565 -10.2004 -1.3206 C.3 1 noname 0.0673 8 O3 25.7485 -10.0874 -0.4216 O.3 1 noname -0.2631 9 C4 25.3095 -8.8924 0.0732 C.2 1 noname 0.0362 10 C5 24.0655 -8.8793 0.7383 C.2 1 noname 0.0401 11 C6 26.0474 -7.6934 -0.0336 C.2 1 noname 0.0138 12 O4 23.3155 -10.0062 0.8743 O.3 1 noname -0.2657 13 C7 23.5815 -7.6874 1.3003 C.2 1 noname -0.0112 14 C8 25.5633 -6.4875 0.5173 C.2 1 noname -0.0266 15 C9 22.7225 -10.5851 -0.2905 C.3 1 noname 0.0424 16 C10 24.3204 -6.4994 1.1873 C.2 1 noname -0.0262 17 C11 26.3142 -5.2995 0.4023 C.2 1 noname 0.0708 18 S2 27.8771 -5.2505 -0.3484 S.3 1 noname -0.1937 19 N2 25.8852 -4.1086 0.8573 N.2 1 noname -0.2163 20 C12 27.9160 -3.5576 0.0035 C.2 1 noname 0.0488 21 C13 26.7591 -3.1176 0.6424 C.2 1 noname 0.0340 22 C14 29.0699 -2.7186 -0.3513 C.3 1 noname 0.0416 23 C15 26.4921 -1.7317 1.0384 C.3 1 noname 0.0447 24 C16 29.2458 -2.6396 -1.8772 C.3 1 noname -0.0512 25 S3 26.4740 -0.6807 -0.4273 S.3 1 noname -0.0320 26 C17 30.4336 -1.7346 -2.2281 C.3 1 noname -0.0650 27 C18 26.2510 0.9231 0.1866 C.2 1 noname 0.0777 28 N3 26.3090 1.9750 -0.6642 N.2 1 noname -0.2615 29 N4 26.0229 1.1481 1.5025 N.2 1 noname -0.2615 30 C19 26.1439 3.2470 -0.2312 C.2 1 noname 0.0379 31 C20 25.8479 2.4001 1.9875 C.2 1 noname 0.0379 32 N5 26.2169 4.2500 -1.1141 N.3 1 noname -0.1151 33 C21 25.9029 3.5031 1.1247 C.2 1 noname -0.0235 34 N6 25.6219 2.5671 3.2965 N.3 1 noname -0.1151 35 H1 25.0447 -12.1603 -1.7086 H 1 noname 0.1439 36 H2 23.5117 -13.4412 -3.5065 H 1 noname 0.0440 37 H3 24.3157 -14.4551 -4.7284 H 1 noname 0.0440 38 H4 24.5967 -14.7581 -2.9965 H 1 noname 0.0440 39 H5 27.8614 -11.7583 -2.4216 H 1 noname 0.0466 40 H6 27.3185 -12.2392 -0.7997 H 1 noname 0.0466 41 H7 26.6645 -9.6234 -2.2275 H 1 noname 0.0585 42 H8 27.7684 -9.8364 -0.8436 H 1 noname 0.0585 43 H9 26.9463 -7.7074 -0.5145 H 1 noname 0.0658 44 H10 22.6845 -7.6823 1.7883 H 1 noname 0.0651 45 H11 22.1335 -11.4519 0.0094 H 1 noname 0.0535 46 H12 22.0635 -9.8631 -0.7754 H 1 noname 0.0535 47 H13 23.4864 -10.9080 -0.9974 H 1 noname 0.0535 48 H14 23.9453 -5.6435 1.5993 H 1 noname 0.0630 49 H15 28.9468 -1.7086 0.0406 H 1 noname 0.0325 50 H16 29.9658 -3.1546 0.0916 H 1 noname 0.0325 51 H17 27.2670 -1.3917 1.7264 H 1 noname 0.0451 52 H18 25.5221 -1.6696 1.5345 H 1 noname 0.0451 53 H19 29.4297 -3.6364 -2.2821 H 1 noname 0.0267 54 H20 28.3438 -2.2285 -2.3341 H 1 noname 0.0267 55 H21 30.5586 -1.7015 -3.3109 H 1 noname 0.0230 56 H22 30.2496 -0.7246 -1.8581 H 1 noname 0.0230 57 H23 31.3436 -2.1265 -1.7731 H 1 noname 0.0230 58 H24 26.1009 5.1669 -0.8221 H 1 noname 0.1257 59 H25 26.3868 4.0560 -2.0490 H 1 noname 0.1257 60 H26 25.7739 4.4550 1.4707 H 1 noname 0.0689 61 H27 25.5858 1.7942 3.8805 H 1 noname 0.1257 62 H28 25.4939 3.4561 3.6595 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 35 1 7 5 36 1 8 5 37 1 9 5 38 1 10 6 7 1 11 6 39 1 12 6 40 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 13 1 21 11 14 2 22 11 43 1 23 12 15 1 24 13 16 2 25 13 44 1 26 14 17 1 27 14 16 1 28 15 45 1 29 15 46 1 30 15 47 1 31 16 48 1 32 17 18 1 33 17 19 2 34 18 20 1 35 19 21 1 36 20 22 1 37 20 21 2 38 21 23 1 39 22 24 1 40 22 49 1 41 22 50 1 42 23 25 1 43 23 51 1 44 23 52 1 45 24 26 1 46 24 53 1 47 24 54 1 48 25 27 1 49 26 55 1 50 26 56 1 51 26 57 1 52 27 28 2 53 27 29 1 54 28 30 1 55 29 31 2 56 30 32 1 57 30 33 2 58 31 34 1 59 31 33 1 60 32 58 1 61 32 59 1 62 33 60 1 63 34 61 1 64 34 62 1 @SUBSTRUCTURE 1 noname 1