@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442275 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 30.1791 -7.3737 0.1816 Cl 1 noname -0.0607 2 C1 29.6801 -5.7628 0.4186 C.2 1 noname 0.0542 3 C2 29.7670 -4.8877 -0.6902 C.2 1 noname 0.0560 4 C3 29.1961 -5.2868 1.6746 C.2 1 noname 0.0302 5 F1 30.1989 -5.2717 -1.8641 F 1 noname -0.1575 6 C4 29.3840 -3.5468 -0.5641 C.2 1 noname 0.0108 7 C5 28.8220 -3.9148 1.7767 C.2 1 noname 0.0006 8 C6 29.0530 -6.2036 2.8516 C.3 1 noname 0.0348 9 C7 28.9170 -3.0628 0.6618 C.2 1 noname -0.0095 10 Cl2 28.2220 -3.1898 3.1896 Cl 1 noname -0.0816 11 S1 27.3841 -6.1696 3.5456 S.3 1 noname -0.1007 12 C8 30.0969 -5.9266 3.9496 C.3 1 noname -0.0487 13 C9 26.3791 -6.6125 2.2018 C.2 1 noname -0.0046 14 C10 26.3881 -7.9073 1.6628 C.2 1 noname 0.0421 15 C11 25.5641 -5.6405 1.6028 C.2 1 noname -0.0122 16 N1 25.6220 -8.1842 0.5820 N.2 1 noname -0.2599 17 N2 27.1400 -8.8782 2.1949 N.3 1 noname -0.1130 18 C12 24.7751 -5.9314 0.4650 C.2 1 noname -0.0361 19 C13 24.8361 -7.2582 -0.0209 C.2 1 noname 0.0047 20 C14 23.9761 -4.9324 -0.1679 C.2 1 noname -0.0395 21 C15 23.4161 -3.8564 0.5550 C.2 1 noname 0.0068 22 C16 23.7110 -4.9554 -1.5548 C.2 1 noname -0.0309 23 N3 22.6750 -2.9144 -0.0758 N.2 1 noname -0.2614 24 C17 22.9380 -3.9604 -2.1737 C.2 1 noname -0.0297 25 C18 22.4050 -2.9034 -1.4066 C.2 1 noname 0.0260 26 N4 21.6430 -1.8774 -1.9206 N.3 1 noname -0.0963 27 C19 21.2950 -1.7243 -3.3044 C.3 1 noname 0.0281 28 C20 21.1310 -0.8314 -1.0815 C.3 1 noname 0.0281 29 C21 21.8239 -0.3734 -3.8114 C.3 1 noname 0.0599 30 C22 21.6599 0.5225 -1.5795 C.3 1 noname 0.0599 31 O1 21.3519 0.6725 -2.9644 O.3 1 noname -0.3786 32 H1 29.4429 -2.9158 -1.3650 H 1 noname 0.0654 33 H2 29.2150 -7.2395 2.5697 H 1 noname 0.0468 34 H3 28.6430 -2.0808 0.7278 H 1 noname 0.0639 35 H4 30.0009 -6.6825 4.7286 H 1 noname 0.0245 36 H5 29.9529 -4.9466 4.4006 H 1 noname 0.0245 37 H6 31.1008 -5.9825 3.5277 H 1 noname 0.0245 38 H7 25.5790 -4.6975 1.9919 H 1 noname 0.0642 39 H8 27.1299 -9.7651 1.8030 H 1 noname 0.1258 40 H9 27.6919 -8.6971 2.9719 H 1 noname 0.1258 41 H10 24.2840 -7.5442 -0.8298 H 1 noname 0.0846 42 H11 23.5520 -3.7744 1.5630 H 1 noname 0.0846 43 H12 24.0960 -5.6963 -2.1416 H 1 noname 0.0630 44 H13 22.7800 -4.0233 -3.1766 H 1 noname 0.0656 45 H14 20.2080 -1.7303 -3.3964 H 1 noname 0.0459 46 H15 21.6889 -2.5033 -3.9513 H 1 noname 0.0459 47 H16 20.0410 -0.8283 -1.1455 H 1 noname 0.0459 48 H17 21.4069 -0.9414 -0.0316 H 1 noname 0.0459 49 H18 22.9148 -0.3843 -3.8083 H 1 noname 0.0580 50 H19 21.4709 -0.2013 -4.8282 H 1 noname 0.0580 51 H20 22.7398 0.5655 -1.4354 H 1 noname 0.0580 52 H21 21.1909 1.3285 -1.0145 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 32 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 33 1 15 9 34 1 16 11 13 1 17 12 35 1 18 12 36 1 19 12 37 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 38 1 26 16 19 2 27 17 39 1 28 17 40 1 29 18 20 1 30 18 19 1 31 19 41 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 42 1 36 22 24 2 37 22 43 1 38 23 25 2 39 24 25 1 40 24 44 1 41 25 26 1 42 26 27 1 43 26 28 1 44 27 29 1 45 27 45 1 46 27 46 1 47 28 30 1 48 28 47 1 49 28 48 1 50 29 31 1 51 29 49 1 52 29 50 1 53 30 31 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1