@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4168 32 34 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1588 1.5990 0.4440 Cl 1 noname -0.0766 2 C1 4.7348 2.1051 2.0111 C.2 1 noname 0.0158 3 C2 3.4887 1.7931 2.6231 C.2 1 noname 0.0269 4 C3 5.6888 2.8702 2.7101 C.2 1 noname -0.0208 5 C4 2.5196 1.0212 1.9291 C.2 1 noname 0.0579 6 C5 3.2296 2.2622 3.9402 C.2 1 noname 0.0158 7 C6 5.4227 3.3272 4.0072 C.2 1 noname -0.0362 8 C7 2.4835 -0.3947 2.0242 C.2 1 noname 0.1043 9 C8 1.5685 1.6632 1.1272 C.2 1 noname 0.0082 10 Cl2 1.7795 1.9522 4.7733 Cl 1 noname -0.0766 11 C9 4.1986 3.0253 4.6192 C.2 1 noname -0.0208 12 O1 3.3335 -0.9727 2.7423 O.2 1 noname -0.2741 13 N1 1.5295 -1.1287 1.3412 N.3 1 noname -0.1270 14 C10 0.5965 0.9193 0.4292 C.2 1 noname -0.0212 15 C11 0.5834 -0.4956 0.5432 C.2 1 noname 0.0046 16 C12 1.5244 -2.5627 1.4653 C.3 1 noname -0.0003 17 C13 -0.3595 1.5623 -0.3797 C.2 1 noname 0.0100 18 C14 -0.4056 -1.2116 -0.1706 C.2 1 noname -0.0104 19 N2 -1.2846 0.8274 -1.0427 N.2 1 noname -0.2678 20 C15 -1.3367 -0.5225 -0.9646 C.2 1 noname 0.0290 21 N3 -2.2787 -1.1825 -1.6496 N.3 1 noname -0.1187 22 H1 6.5877 3.0993 2.2802 H 1 noname 0.0638 23 H2 6.1197 3.8803 4.5063 H 1 noname 0.0623 24 H3 1.5795 2.6833 1.0462 H 1 noname 0.0638 25 H4 4.0235 3.3673 5.5663 H 1 noname 0.0638 26 H5 1.6614 -3.0166 0.4823 H 1 noname 0.0403 27 H6 0.5713 -2.8916 1.8814 H 1 noname 0.0403 28 H7 2.3164 -2.9376 2.1144 H 1 noname 0.0403 29 H8 -0.3666 2.5794 -0.4737 H 1 noname 0.0846 30 H9 -0.4536 -2.2286 -0.1176 H 1 noname 0.0673 31 H10 -2.3298 -2.1495 -1.6035 H 1 noname 0.1257 32 H11 -2.9118 -0.6874 -2.1935 H 1 noname 0.1257 @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 22 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 23 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 24 1 18 11 25 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 26 1 25 16 27 1 26 16 28 1 27 17 19 2 28 17 29 1 29 18 20 2 30 18 30 1 31 19 20 1 32 20 21 1 33 21 31 1 34 21 32 1 @SUBSTRUCTURE 1 noname 1