@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440795 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9951 -9.0214 4.7271 Cl 1 noname -0.0713 2 C1 4.9790 -7.5694 5.6181 C.2 1 noname 0.0181 3 C2 3.8490 -7.2254 6.4091 C.2 1 noname 0.0180 4 C3 6.1010 -6.6933 5.5841 C.2 1 noname -0.0076 5 Cl2 2.4320 -8.1613 6.5031 Cl 1 noname -0.0730 6 C4 3.8590 -6.0423 7.1731 C.2 1 noname -0.0274 7 C5 6.0860 -5.5233 6.3702 C.2 1 noname -0.0485 8 C6 7.3179 -6.9093 4.7542 C.3 1 noname 0.0017 9 C7 4.9759 -5.1973 7.1592 C.2 1 noname -0.0498 10 N1 7.5299 -5.8503 3.8143 N.3 1 noname 0.0023 11 C8 6.6849 -5.4572 2.8493 C.2 1 noname 0.0906 12 C9 8.6168 -5.0562 3.7053 C.2 1 noname -0.0407 13 N2 5.4498 -5.9002 2.5233 N.2 1 noname -0.2347 14 C10 7.2718 -4.4081 2.1583 C.2 1 noname 0.0324 15 N3 8.4748 -4.1702 2.6994 N.2 1 noname -0.2304 16 C11 9.8058 -5.1242 4.5563 C.3 1 noname 0.0422 17 C12 4.7168 -5.3511 1.5134 C.2 1 noname 0.0387 18 C13 6.5898 -3.7921 1.0934 C.2 1 noname 0.0444 19 N4 3.4558 -5.8541 1.2775 N.3 1 noname -0.0944 20 C14 5.2977 -4.2821 0.7815 C.2 1 noname -0.0003 21 C15 7.1657 -2.7251 0.3714 C.2 1 noname 0.0995 22 C16 2.5417 -5.3650 0.2845 C.3 1 noname 0.0281 23 C17 2.9177 -6.9310 2.0595 C.3 1 noname 0.0281 24 O1 6.5586 -2.1760 -0.5754 O.2 1 noname -0.2564 25 O2 8.3936 -2.2460 0.6635 O.3 1 noname -0.2169 26 C18 1.2577 -4.8820 0.9785 C.3 1 noname 0.0599 27 C19 1.6387 -6.4569 2.7655 C.3 1 noname 0.0599 28 O3 0.7347 -5.9259 1.7995 O.3 1 noname -0.3786 29 H1 3.0549 -5.7843 7.7472 H 1 noname 0.0638 30 H2 6.8889 -4.8923 6.3613 H 1 noname 0.0626 31 H3 7.2719 -7.8362 4.1873 H 1 noname 0.0525 32 H4 8.1729 -6.9942 5.4283 H 1 noname 0.0525 33 H5 4.9779 -4.3432 7.7182 H 1 noname 0.0623 34 H6 10.2607 -6.1111 4.4674 H 1 noname 0.0309 35 H7 9.5207 -4.9461 5.5934 H 1 noname 0.0309 36 H8 10.5267 -4.3672 4.2474 H 1 noname 0.0309 37 H9 4.7867 -3.8470 0.0165 H 1 noname 0.0665 38 H10 2.9277 -4.5450 -0.3144 H 1 noname 0.0459 39 H11 2.2867 -6.1820 -0.3913 H 1 noname 0.0459 40 H12 2.6677 -7.7609 1.3975 H 1 noname 0.0459 41 H13 3.6057 -7.3019 2.8175 H 1 noname 0.0459 42 H14 8.6726 -1.5060 0.0866 H 1 noname 0.2216 43 H15 0.5166 -4.6080 0.2266 H 1 noname 0.0580 44 H16 1.4816 -4.0100 1.5946 H 1 noname 0.0580 45 H17 1.8916 -5.6879 3.4976 H 1 noname 0.0580 46 H18 1.1716 -7.2979 3.2786 H 1 noname 0.0580 @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 8 1 8 6 9 2 9 6 29 1 10 7 9 1 11 7 30 1 12 8 10 1 13 8 31 1 14 8 32 1 15 9 33 1 16 10 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 16 1 22 13 17 1 23 14 18 2 24 14 15 1 25 16 34 1 26 16 35 1 27 16 36 1 28 17 19 1 29 17 20 2 30 18 21 1 31 18 20 1 32 19 22 1 33 19 23 1 34 20 37 1 35 21 24 2 36 21 25 1 37 22 26 1 38 22 38 1 39 22 39 1 40 23 27 1 41 23 40 1 42 23 41 1 43 25 42 1 44 26 28 1 45 26 43 1 46 26 44 1 47 27 28 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1