@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442270 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.7611 -4.0763 4.5300 Cl 1 noname -0.0607 2 C1 20.2771 -4.3433 2.9299 C.2 1 noname 0.0542 3 C2 20.7721 -3.2292 2.2119 C.2 1 noname 0.0560 4 C3 20.1960 -5.6243 2.3060 C.2 1 noname 0.0302 5 F1 20.8580 -2.0321 2.7330 F 1 noname -0.1575 6 C4 21.1910 -3.3741 0.8829 C.2 1 noname 0.0108 7 C5 20.6330 -5.7443 0.9540 C.2 1 noname 0.0006 8 C6 19.6490 -6.8133 3.0361 C.3 1 noname 0.0348 9 C7 21.1220 -4.6232 0.2589 C.2 1 noname -0.0095 10 Cl2 20.6180 -7.1943 0.0699 Cl 1 noname -0.0816 11 S1 18.0118 -6.5313 3.7532 S.3 1 noname -0.1008 12 C8 20.6160 -7.3313 4.1172 C.3 1 noname -0.0487 13 C9 16.9397 -6.3712 2.3971 C.2 1 noname -0.0049 14 C10 15.9716 -7.3472 2.1302 C.2 1 noname 0.0423 15 C11 17.0146 -5.2571 1.5461 C.2 1 noname -0.0121 16 N1 15.1575 -7.1992 1.0612 N.2 1 noname -0.2602 17 N2 15.8425 -8.4262 2.9123 N.3 1 noname -0.1131 18 C12 16.1745 -5.0980 0.4141 C.2 1 noname -0.0369 19 C13 15.2294 -6.1381 0.2202 C.2 1 noname 0.0046 20 C14 16.2785 -3.9619 -0.4708 C.2 1 noname -0.0232 21 C15 15.4054 -3.7788 -1.5708 C.2 1 noname -0.0317 22 C16 17.2645 -2.9577 -0.2997 C.2 1 noname -0.0317 23 C17 15.5104 -2.6727 -2.4288 C.2 1 noname -0.0130 24 C18 17.3695 -1.8516 -1.1607 C.2 1 noname -0.0130 25 C19 16.4954 -1.6696 -2.2547 C.2 1 noname -0.0100 26 C20 16.5383 -0.5675 -3.1777 C.2 1 noname 0.0133 27 O1 15.6743 -0.5794 -4.0897 O.2 1 noname -0.2954 28 N3 17.3933 0.5225 -3.2257 N.3 1 noname -0.0723 29 C21 18.4614 0.7716 -2.3106 C.3 1 noname -0.0057 30 C22 17.2063 1.4886 -4.2717 C.3 1 noname -0.0057 31 H1 21.5470 -2.5700 0.3639 H 1 noname 0.0654 32 H2 19.5059 -7.6573 2.3651 H 1 noname 0.0468 33 H3 21.4349 -4.7041 -0.7110 H 1 noname 0.0639 34 H4 20.2149 -8.2543 4.5373 H 1 noname 0.0245 35 H5 20.7399 -6.6103 4.9223 H 1 noname 0.0245 36 H6 21.5890 -7.5433 3.6722 H 1 noname 0.0245 37 H7 17.7046 -4.5490 1.7802 H 1 noname 0.0642 38 H8 15.1674 -9.0912 2.7074 H 1 noname 0.1258 39 H9 16.4215 -8.5412 3.6814 H 1 noname 0.1258 40 H10 14.5773 -6.1220 -0.5607 H 1 noname 0.0846 41 H11 14.6643 -4.4488 -1.7708 H 1 noname 0.0629 42 H12 17.9405 -3.0097 0.4593 H 1 noname 0.0629 43 H13 14.8423 -2.6067 -3.1998 H 1 noname 0.0630 44 H14 18.1084 -1.1915 -0.9537 H 1 noname 0.0630 45 H15 18.9964 1.6907 -2.5526 H 1 noname 0.0399 46 H16 18.0663 0.8837 -1.3005 H 1 noname 0.0399 47 H17 19.1844 -0.0443 -2.3516 H 1 noname 0.0399 48 H18 17.9313 2.3007 -4.2206 H 1 noname 0.0399 49 H19 17.3103 1.0027 -5.2437 H 1 noname 0.0399 50 H20 16.2072 1.9207 -4.1967 H 1 noname 0.0399 @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 31 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 32 1 15 9 33 1 16 11 13 1 17 12 34 1 18 12 35 1 19 12 36 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 37 1 26 16 19 2 27 17 38 1 28 17 39 1 29 18 20 1 30 18 19 1 31 19 40 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 41 1 36 22 24 2 37 22 42 1 38 23 25 2 39 23 43 1 40 24 25 1 41 24 44 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 45 1 48 29 46 1 49 29 47 1 50 30 48 1 51 30 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1