@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441918 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.4951 -5.6856 -1.8025 Cl 1 noname -0.0840 2 C1 8.6911 -6.8445 -1.5065 C.2 1 noname -0.0111 3 C2 8.4550 -7.8845 -0.5865 C.2 1 noname -0.0212 4 C3 9.9260 -6.7735 -2.1765 C.2 1 noname -0.0212 5 C4 9.4510 -8.8434 -0.3365 C.2 1 noname -0.0331 6 C5 10.9209 -7.7344 -1.9265 C.2 1 noname -0.0331 7 C6 10.6909 -8.7723 -1.0014 C.2 1 noname -0.0308 8 C7 11.6768 -9.7002 -0.7374 C.2 1 noname -0.0527 9 N1 12.4438 -9.7122 0.3485 N.3 1 noname 0.0024 10 C8 11.9448 -10.7052 -1.5723 C.2 1 noname 0.0080 11 C9 13.2937 -10.7622 0.3336 C.2 1 noname -0.0176 12 C10 12.3877 -8.7452 1.4105 C.3 1 noname 0.0841 13 S1 13.1737 -11.7661 -1.0683 S.3 1 noname -0.0740 14 N2 14.1587 -11.0201 1.2786 N.2 1 noname -0.2521 15 C11 12.9097 -7.4172 1.0296 C.2 1 noname 0.0507 16 O1 13.4706 -7.2931 -0.0832 O.2 1 noname -0.2898 17 N3 12.7907 -6.3262 1.8446 N.3 1 noname -0.0621 18 C12 12.1806 -6.3741 3.1386 C.3 1 noname 0.0294 19 C13 13.2366 -5.0292 1.4356 C.3 1 noname 0.0294 20 C14 10.9786 -5.4171 3.1526 C.3 1 noname 0.0600 21 C15 12.0416 -4.0631 1.4567 C.3 1 noname 0.0600 22 O2 11.4016 -4.1201 2.7307 O.3 1 noname -0.3786 23 H1 7.5630 -7.9474 -0.0935 H 1 noname 0.0638 24 H2 10.1119 -6.0235 -2.8444 H 1 noname 0.0638 25 H3 9.2709 -9.5903 0.3364 H 1 noname 0.0630 26 H4 11.8169 -7.6674 -2.4124 H 1 noname 0.0630 27 H5 11.4618 -10.8411 -2.4283 H 1 noname 0.0718 28 H6 12.9607 -9.0861 2.2756 H 1 noname 0.0536 29 H7 11.3477 -8.6422 1.7226 H 1 noname 0.0536 30 H8 14.7226 -11.7620 1.2036 H 1 noname 0.1893 31 H9 11.8406 -7.3691 3.4226 H 1 noname 0.0459 32 H10 12.9056 -6.0391 3.8826 H 1 noname 0.0459 33 H11 13.9916 -4.6741 2.1387 H 1 noname 0.0459 34 H12 13.6706 -5.0251 0.4347 H 1 noname 0.0459 35 H13 10.5706 -5.3561 4.1606 H 1 noname 0.0580 36 H14 10.2086 -5.7900 2.4757 H 1 noname 0.0580 37 H15 12.3896 -3.0471 1.2697 H 1 noname 0.0580 38 H16 11.3316 -4.3471 0.6777 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 2 9 5 25 1 10 6 7 1 11 6 26 1 12 7 8 1 13 8 9 1 14 8 10 2 15 9 11 1 16 9 12 1 17 10 13 1 18 10 27 1 19 11 14 2 20 11 13 1 21 12 15 1 22 12 28 1 23 12 29 1 24 14 30 1 25 15 16 2 26 15 17 1 27 17 18 1 28 17 19 1 29 18 20 1 30 18 31 1 31 18 32 1 32 19 21 1 33 19 33 1 34 19 34 1 35 20 22 1 36 20 35 1 37 20 36 1 38 21 22 1 39 21 37 1 40 21 38 1 @SUBSTRUCTURE 1 noname 1