@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443366 54 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6639 -11.3792 1.6074 Cl 1 noname -0.0693 2 C1 5.1828 -11.0662 0.9234 C.2 1 noname 0.0279 3 C2 5.3618 -10.0091 0.0065 C.2 1 noname 0.0488 4 C3 6.2708 -11.8901 1.2705 C.2 1 noname 0.0068 5 O1 4.3017 -9.2091 -0.3253 O.3 1 noname -0.1397 6 C4 6.6447 -9.7721 -0.5233 C.2 1 noname 0.0364 7 C5 7.5577 -11.6731 0.7255 C.2 1 noname 0.0063 8 C6 3.9577 -8.9091 -1.6153 C.2 1 noname 0.0662 9 C7 7.7226 -10.5980 -0.1733 C.2 1 noname 0.0310 10 C8 8.6726 -12.4800 0.9986 C.2 1 noname 0.0168 11 O2 4.5216 -9.4670 -2.5862 O.2 1 noname -0.2483 12 N1 2.9647 -8.0071 -1.8432 N.3 1 noname -0.0294 13 O3 8.9386 -10.3630 -0.7322 O.3 1 noname -0.1477 14 C9 9.8515 -12.2549 0.3667 C.2 1 noname 0.0789 15 C10 8.5116 -13.5639 1.9586 C.3 1 noname -0.0386 16 C11 2.3077 -7.3871 -0.7392 C.3 1 noname -0.0037 17 C12 2.5807 -7.6840 -3.1791 C.3 1 noname -0.0037 18 C13 9.9595 -11.1839 -0.4792 C.2 1 noname 0.1176 19 C14 11.0115 -13.1369 0.5147 C.3 1 noname 0.0038 20 O4 10.9964 -10.9339 -1.0741 O.2 1 noname -0.2545 21 C15 10.8044 -14.4518 -0.1351 C.2 1 noname -0.0502 22 C16 10.4004 -14.5227 -1.4840 C.2 1 noname -0.0389 23 C17 11.0164 -15.6497 0.5768 C.2 1 noname -0.0674 24 C18 10.1664 -15.7637 -2.1090 C.2 1 noname -0.0216 25 C19 10.8094 -16.8926 -0.0440 C.2 1 noname -0.0575 26 N2 9.7263 -15.8656 -3.3819 N.3 1 noname 0.0798 27 C20 10.3833 -16.9486 -1.3809 C.2 1 noname -0.0444 28 S1 9.1593 -14.5676 -4.2928 S 1 noname -0.1294 29 O5 8.3903 -15.2905 -5.4808 O.2 1 noname -0.1919 30 O6 10.3402 -13.5235 -4.5008 O.2 1 noname -0.1919 31 N3 7.9493 -13.8255 -3.3908 N.3 1 noname 0.0044 32 C21 7.8313 -12.4185 -3.3558 C.3 1 noname 0.0029 33 H1 6.1197 -12.6620 1.9215 H 1 noname 0.0646 34 H2 6.7916 -9.0021 -1.1773 H 1 noname 0.0678 35 H3 9.4375 -14.0778 2.1937 H 1 noname 0.0280 36 H4 8.1255 -13.1669 2.8997 H 1 noname 0.0280 37 H5 7.8075 -14.2988 1.5657 H 1 noname 0.0280 38 H6 1.5366 -6.6930 -1.0761 H 1 noname 0.0400 39 H7 1.8366 -8.1490 -0.1151 H 1 noname 0.0400 40 H8 3.0336 -6.8340 -0.1402 H 1 noname 0.0400 41 H9 1.7776 -6.9470 -3.1941 H 1 noname 0.0400 42 H10 3.4366 -7.2750 -3.7191 H 1 noname 0.0400 43 H11 2.2346 -8.5839 -3.6911 H 1 noname 0.0400 44 H12 11.2514 -13.2458 1.5737 H 1 noname 0.0368 45 H13 11.8954 -12.6988 0.0508 H 1 noname 0.0368 46 H14 10.2614 -13.6587 -2.0060 H 1 noname 0.0642 47 H15 11.3213 -15.6197 1.5499 H 1 noname 0.0625 48 H16 10.9633 -17.7555 0.4789 H 1 noname 0.0623 49 H17 9.6793 -16.7455 -3.7838 H 1 noname 0.1515 50 H18 10.2253 -17.8555 -1.8199 H 1 noname 0.0639 51 H19 7.3123 -14.3745 -2.9088 H 1 noname 0.1448 52 H20 6.9912 -12.1395 -2.7187 H 1 noname 0.0406 53 H21 8.7482 -11.9825 -2.9597 H 1 noname 0.0406 54 H22 7.6602 -12.0435 -4.3647 H 1 noname 0.0406 @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 33 1 8 5 8 1 9 6 9 2 10 6 34 1 11 7 10 1 12 7 9 1 13 8 11 2 14 8 12 1 15 9 13 1 16 10 14 2 17 10 15 1 18 12 16 1 19 12 17 1 20 13 18 1 21 14 19 1 22 14 18 1 23 15 35 1 24 15 36 1 25 15 37 1 26 16 38 1 27 16 39 1 28 16 40 1 29 17 41 1 30 17 42 1 31 17 43 1 32 18 20 2 33 19 21 1 34 19 44 1 35 19 45 1 36 21 22 2 37 21 23 1 38 22 24 1 39 22 46 1 40 23 25 2 41 23 47 1 42 24 26 1 43 24 27 2 44 25 27 1 45 25 48 1 46 26 28 1 47 26 49 1 48 27 50 1 49 28 29 2 50 28 30 2 51 28 31 1 52 31 32 1 53 31 51 1 54 32 52 1 55 32 53 1 56 32 54 1 @SUBSTRUCTURE 1 noname 1