@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441912 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.3721 -17.1144 -1.3439 Cl 1 noname -0.0840 2 C1 7.6660 -18.1704 -1.0808 C.2 1 noname -0.0111 3 C2 8.9520 -17.8443 -1.5508 C.2 1 noname -0.0212 4 C3 7.4630 -19.3804 -0.3898 C.2 1 noname -0.0212 5 C4 10.0270 -18.7213 -1.3308 C.2 1 noname -0.0331 6 C5 8.5400 -20.2564 -0.1688 C.2 1 noname -0.0331 7 C6 9.8300 -19.9313 -0.6337 C.2 1 noname -0.0308 8 C7 10.8929 -20.7802 -0.4037 C.2 1 noname -0.0527 9 N1 11.9469 -20.5042 0.3583 N.3 1 noname 0.0024 10 C8 10.9719 -21.9832 -0.9766 C.2 1 noname 0.0080 11 C9 12.8399 -21.5191 0.3423 C.2 1 noname -0.0176 12 C10 12.1189 -19.3201 1.1553 C.3 1 noname 0.0841 13 S1 12.3749 -22.8752 -0.6236 S.3 1 noname -0.0740 14 N2 13.9659 -21.5131 1.0044 N.2 1 noname -0.2521 15 C11 13.0138 -18.3201 0.5404 C.2 1 noname 0.0502 16 O1 13.5258 -18.5810 -0.5715 O.2 1 noname -0.2900 17 N3 13.2708 -17.1140 1.1324 N.3 1 noname -0.0635 18 C12 14.1048 -16.1309 0.5085 C.3 1 noname 0.0191 19 C13 12.7088 -16.7169 2.3875 C.3 1 noname 0.0191 20 C14 13.2997 -14.8358 0.3105 C.3 1 noname 0.0191 21 C15 11.8967 -15.4259 2.1875 C.3 1 noname 0.0191 22 N4 12.7226 -14.4398 1.5596 N.3 1 noname -0.0694 23 C16 12.9496 -13.2217 2.1356 C.2 1 noname 0.0410 24 O2 12.4186 -12.9347 3.2317 O.2 1 noname -0.2963 25 C17 13.8086 -12.2037 1.5216 C.3 1 noname 0.0097 26 H1 9.1140 -16.9703 -2.0538 H 1 noname 0.0638 27 H2 6.5350 -19.6304 -0.0437 H 1 noname 0.0638 28 H3 10.9550 -18.4733 -1.6767 H 1 noname 0.0630 29 H4 8.3799 -21.1284 0.3382 H 1 noname 0.0630 30 H5 10.2728 -22.3392 -1.5836 H 1 noname 0.0718 31 H6 12.5198 -19.5981 2.1314 H 1 noname 0.0536 32 H7 11.1528 -18.8441 1.3254 H 1 noname 0.0536 33 H8 14.2008 -20.7711 1.5214 H 1 noname 0.1893 34 H9 14.9567 -15.9229 1.1575 H 1 noname 0.0449 35 H10 14.4857 -16.4549 -0.4624 H 1 noname 0.0449 36 H11 12.0567 -17.4709 2.8255 H 1 noname 0.0449 37 H12 13.5188 -16.5179 3.0915 H 1 noname 0.0449 38 H13 12.4966 -15.0268 -0.4033 H 1 noname 0.0449 39 H14 13.9597 -14.0798 -0.1143 H 1 noname 0.0449 40 H15 11.5157 -15.1008 3.1576 H 1 noname 0.0449 41 H16 11.0447 -15.6408 1.5405 H 1 noname 0.0449 42 H17 13.8405 -11.3126 2.1497 H 1 noname 0.0324 43 H18 14.8196 -12.5966 1.4137 H 1 noname 0.0324 44 H19 13.4136 -11.9336 0.5426 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 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 30 1 19 11 14 2 20 11 13 1 21 12 15 1 22 12 31 1 23 12 32 1 24 14 33 1 25 15 16 2 26 15 17 1 27 17 18 1 28 17 19 1 29 18 20 1 30 18 34 1 31 18 35 1 32 19 21 1 33 19 36 1 34 19 37 1 35 20 22 1 36 20 38 1 37 20 39 1 38 21 22 1 39 21 40 1 40 21 41 1 41 22 23 1 42 23 24 2 43 23 25 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1