@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446101 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4651 0.8179 -2.6373 Cl 1 noname -0.0729 2 C1 6.3281 -0.7039 -3.3792 C.2 1 noname 0.0198 3 C2 6.8721 -1.0009 -4.6541 C.2 1 noname 0.0182 4 C3 5.6341 -1.7059 -2.6712 C.2 1 noname -0.0127 5 Cl2 7.7240 0.1301 -5.5931 Cl 1 noname -0.0732 6 C4 6.7100 -2.2928 -5.1911 C.2 1 noname -0.0176 7 C5 5.4770 -2.9998 -3.2071 C.2 1 noname -0.0395 8 C6 6.0180 -3.2828 -4.4750 C.2 1 noname -0.0432 9 C7 4.7430 -4.0388 -2.4551 C.3 1 noname 0.0468 10 C8 5.4360 -4.4227 -1.2160 C.2 1 noname 0.1312 11 O1 4.8519 -4.2107 -0.1300 O.2 1 noname -0.2746 12 N1 6.6659 -4.9937 -1.3120 N.3 1 noname -0.1349 13 C9 7.4949 -5.4376 -0.3239 C.2 1 noname 0.0081 14 C10 8.7238 -5.9786 -0.7529 C.2 1 noname -0.0116 15 C11 7.2258 -5.3996 1.0640 C.2 1 noname -0.0116 16 C12 9.6608 -6.4685 0.1721 C.2 1 noname 0.0212 17 C13 8.1608 -5.8915 1.9901 C.2 1 noname 0.0212 18 C14 9.3817 -6.4295 1.5491 C.2 1 noname 0.0180 19 S1 10.5336 -7.0254 2.7041 S 1 noname -0.0994 20 O2 11.7176 -7.7694 1.9452 O.2 1 noname -0.1955 21 O3 9.7236 -7.6584 3.9172 O.2 1 noname -0.1955 22 N2 11.2216 -5.6213 3.3302 N.3 1 noname 0.0779 23 C15 12.1586 -5.6183 4.3022 C.2 1 noname -0.0242 24 C16 12.6695 -4.3792 4.7342 C.2 1 noname -0.0463 25 C17 12.6355 -6.8052 4.8953 C.2 1 noname -0.0463 26 C18 13.6445 -4.3252 5.7453 C.2 1 noname -0.0598 27 C19 13.6095 -6.7522 5.9073 C.2 1 noname -0.0598 28 C20 14.1145 -5.5111 6.3333 C.2 1 noname -0.0746 29 H1 5.2350 -1.5008 -1.7521 H 1 noname 0.0641 30 H2 7.0940 -2.5248 -6.1091 H 1 noname 0.0638 31 H3 5.9109 -4.2127 -4.8820 H 1 noname 0.0626 32 H4 3.7489 -3.6587 -2.2130 H 1 noname 0.0411 33 H5 4.6179 -4.9377 -3.0620 H 1 noname 0.0411 34 H6 7.0009 -5.0956 -2.2159 H 1 noname 0.1371 35 H7 8.9437 -6.0165 -1.7488 H 1 noname 0.0639 36 H8 6.3508 -5.0185 1.4180 H 1 noname 0.0639 37 H9 10.5457 -6.8555 -0.1578 H 1 noname 0.0639 38 H10 7.9528 -5.8585 2.9891 H 1 noname 0.0639 39 H11 10.9266 -4.7723 2.9682 H 1 noname 0.1506 40 H12 12.3345 -3.5122 4.3133 H 1 noname 0.0639 41 H13 12.2785 -7.7132 4.5963 H 1 noname 0.0639 42 H14 14.0105 -3.4241 6.0533 H 1 noname 0.0623 43 H15 13.9494 -7.6141 6.3343 H 1 noname 0.0623 44 H16 14.8214 -5.4720 7.0684 H 1 noname 0.0622 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 40 1 40 25 27 2 41 25 41 1 42 26 28 2 43 26 42 1 44 27 28 1 45 27 43 1 46 28 44 1 @SUBSTRUCTURE 1 noname 1