@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443508 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8171 -7.0055 2.3618 Cl 1 noname -0.0704 2 C1 0.5340 -5.7123 1.2998 C.2 1 noname 0.0060 3 C2 1.5640 -4.9962 0.6168 C.2 1 noname 0.0228 4 C3 -0.8070 -5.2633 1.2248 C.2 1 noname 0.0078 5 N1 2.8931 -5.3742 0.5768 N.3 1 noname -0.1164 6 C4 1.1530 -3.8261 -0.0621 C.2 1 noname 0.0258 7 N2 -1.1330 -4.1432 0.5318 N.2 1 noname -0.2397 8 C5 3.9650 -4.4211 0.5949 C.3 1 noname 0.0073 9 C6 3.3211 -6.7412 0.4739 C.3 1 noname 0.0032 10 N3 1.8199 -2.9321 -0.8011 N.3 1 noname -0.0146 11 C7 -0.1770 -3.4301 -0.0981 C.2 1 noname 0.0762 12 C8 4.7830 -4.5091 -0.7050 C.3 1 noname -0.0140 13 C9 4.2011 -6.9412 -0.7730 C.3 1 noname -0.0396 14 C10 0.9508 -2.0070 -1.2500 C.2 1 noname -0.0131 15 N4 -0.2921 -2.3100 -0.8251 N.2 1 noname -0.1842 16 C11 5.3560 -5.9311 -0.8139 C.3 1 noname -0.0467 17 C12 5.9000 -3.4480 -0.6969 C.3 1 noname 0.0199 18 C13 1.3088 -0.8999 -2.0380 C.2 1 noname 0.0313 19 N5 6.7449 -3.5559 -1.8359 N.3 1 noname 0.0074 20 C14 0.5117 0.1061 -2.5850 C.2 1 noname 0.0389 21 C15 2.5968 -0.5748 -2.4360 C.2 1 noname -0.0499 22 S1 6.2139 -3.0228 -3.3459 S 1 noname -0.0627 23 C16 8.0720 -4.0479 -1.7259 C.3 1 noname 0.0047 24 N6 1.3077 0.9522 -3.2619 N.2 1 noname -0.3207 25 C17 -0.9403 0.2952 -2.4979 C.3 1 noname 0.0458 26 N7 2.5338 0.5462 -3.1719 N.3 1 noname -0.0287 27 O1 4.6277 -2.9367 -3.3899 O.2 1 noname -0.1935 28 O2 7.1188 -3.6928 -4.4689 O.2 1 noname -0.1935 29 C18 6.7158 -1.2957 -3.3589 C.3 1 noname 0.0604 30 C19 3.6298 1.2122 -3.7729 C.3 1 noname -0.0372 31 H1 -1.5500 -5.7652 1.7139 H 1 noname 0.0856 32 H2 4.6190 -4.6611 1.4360 H 1 noname 0.0438 33 H3 3.6220 -3.3980 0.7460 H 1 noname 0.0438 34 H4 3.8890 -7.0132 1.3650 H 1 noname 0.0434 35 H5 2.4880 -7.4322 0.3569 H 1 noname 0.0434 36 H6 2.7719 -2.9460 -0.9820 H 1 noname 0.1544 37 H7 4.1179 -4.3320 -1.5490 H 1 noname 0.0329 38 H8 3.5850 -6.8121 -1.6640 H 1 noname 0.0280 39 H9 4.6070 -7.9532 -0.7700 H 1 noname 0.0280 40 H10 5.8940 -6.0440 -1.7559 H 1 noname 0.0271 41 H11 6.0380 -6.1210 0.0151 H 1 noname 0.0271 42 H12 6.4849 -3.5669 0.2161 H 1 noname 0.0448 43 H13 5.4519 -2.4538 -0.6879 H 1 noname 0.0448 44 H14 3.4468 -1.0908 -2.2059 H 1 noname 0.0816 45 H15 8.3019 -4.3438 -0.7018 H 1 noname 0.0408 46 H16 8.1869 -4.9139 -2.3779 H 1 noname 0.0408 47 H17 8.7709 -3.2718 -2.0389 H 1 noname 0.0408 48 H18 -1.4194 -0.4897 -1.9178 H 1 noname 0.0296 49 H19 -1.1464 1.2573 -2.0278 H 1 noname 0.0296 50 H20 -1.3604 0.2952 -3.5039 H 1 noname 0.0296 51 H21 7.7978 -1.2307 -3.2479 H 1 noname 0.0440 52 H22 6.4188 -0.8426 -4.3039 H 1 noname 0.0440 53 H23 6.2328 -0.7726 -2.5348 H 1 noname 0.0440 54 H24 4.5687 0.7003 -3.5578 H 1 noname 0.0453 55 H25 3.4827 1.2453 -4.8529 H 1 noname 0.0453 56 H26 3.6857 2.2313 -3.3888 H 1 noname 0.0453 @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 31 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 32 1 15 8 33 1 16 9 13 1 17 9 34 1 18 9 35 1 19 10 14 1 20 10 36 1 21 11 15 1 22 12 16 1 23 12 17 1 24 12 37 1 25 13 16 1 26 13 38 1 27 13 39 1 28 14 18 1 29 14 15 2 30 16 40 1 31 16 41 1 32 17 19 1 33 17 42 1 34 17 43 1 35 18 20 1 36 18 21 2 37 19 22 1 38 19 23 1 39 20 24 2 40 20 25 1 41 21 26 1 42 21 44 1 43 22 27 2 44 22 28 2 45 22 29 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 26 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 30 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1