@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444622 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.0300 -13.3837 1.0806 Cl 1 noname -0.0004 2 C1 18.6920 -12.3557 1.0657 C.2 1 noname 0.0861 3 N1 18.8340 -11.0458 1.3637 N.2 1 noname -0.2165 4 N2 17.4661 -12.8306 0.7557 N.2 1 noname -0.2268 5 C2 17.8000 -10.1678 1.3697 C.2 1 noname 0.0435 6 C3 16.3821 -12.0217 0.7378 C.2 1 noname 0.0475 7 N3 17.9719 -8.8478 1.6717 N.3 1 noname 0.0099 8 C4 16.5080 -10.6447 1.0488 C.2 1 noname -0.0191 9 C5 15.1281 -12.5606 0.4039 C.2 1 noname 0.0407 10 C6 19.0978 -8.1488 2.0008 C.2 1 noname 0.0074 11 C7 15.3550 -9.8307 1.0258 C.2 1 noname 0.0263 12 C8 13.9871 -11.7406 0.3699 C.2 1 noname 0.0622 13 C9 20.4107 -8.6657 2.1108 C.2 1 noname -0.0289 14 C10 18.8998 -6.7748 2.2468 C.2 1 noname -0.0289 15 C11 14.0980 -10.3736 0.7049 C.2 1 noname 0.0477 16 O1 12.8041 -12.3135 0.0200 O.3 1 noname -0.2628 17 C12 21.4856 -7.8277 2.4529 C.2 1 noname 0.0228 18 C13 19.9737 -5.9358 2.5889 C.2 1 noname 0.0228 19 O2 13.0250 -9.5376 0.7219 O.3 1 noname -0.2652 20 C14 12.1261 -11.8535 -1.1528 C.3 1 noname 0.0424 21 C15 21.2726 -6.4597 2.6909 C.2 1 noname 0.0016 22 C16 11.9671 -9.7815 1.6539 C.3 1 noname 0.0424 23 S1 22.6085 -5.4337 3.1109 S 1 noname -0.0519 24 O3 23.8643 -5.8857 2.2470 O.2 1 noname -0.1692 25 O4 22.1214 -3.9318 3.2920 O.2 1 noname -0.1692 26 O5 23.0344 -5.9336 4.6659 O.3 1 noname -0.1489 27 H1 17.1629 -8.3158 1.6468 H 1 noname 0.1357 28 H2 15.0451 -13.5515 0.1739 H 1 noname 0.0674 29 H3 15.4160 -8.8376 1.2518 H 1 noname 0.0659 30 H4 20.6067 -9.6496 1.9459 H 1 noname 0.0639 31 H5 17.9628 -6.3748 2.1759 H 1 noname 0.0639 32 H6 22.4275 -8.2147 2.5279 H 1 noname 0.0640 33 H7 19.8076 -4.9449 2.7619 H 1 noname 0.0640 34 H8 11.2251 -12.4504 -1.2937 H 1 noname 0.0535 35 H9 11.8381 -10.8065 -1.0527 H 1 noname 0.0535 36 H10 12.7670 -11.9714 -2.0277 H 1 noname 0.0535 37 H11 11.2180 -8.9976 1.5469 H 1 noname 0.0535 38 H12 11.4950 -10.7454 1.4639 H 1 noname 0.0535 39 H13 12.3540 -9.7625 2.6739 H 1 noname 0.0535 40 H14 23.9193 -5.6236 4.9459 H 1 noname 0.2388 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 27 1 12 8 11 2 13 9 12 1 14 9 28 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 29 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 30 1 23 14 18 2 24 14 31 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 32 1 29 18 21 1 30 18 33 1 31 19 22 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 40 1 @SUBSTRUCTURE 1 noname 1