@MOLECULE DB02633 71 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.2718 4.7413 4.3433 Cl 1 noname 0.0063 2 C1 6.1784 3.4602 4.4394 C.2 1 noname 0.1125 3 N1 6.5895 2.2592 4.8686 N.2 1 noname -0.2007 4 N2 4.8988 3.6436 4.0866 N.2 1 noname -0.2007 5 C2 5.7210 1.2417 4.9449 C.2 1 noname 0.1066 6 C3 4.0303 2.6261 4.1629 C.2 1 noname 0.1066 7 N3 4.4414 1.4251 4.5921 N.2 1 noname -0.2048 8 N4 6.1321 0.0407 5.3741 N.3 1 noname 0.0454 9 N5 2.7506 2.8095 3.8101 N.3 1 noname 0.0496 10 C4 5.0998 -0.8137 5.3667 C.2 1 noname 0.0255 11 C5 2.6044 2.5423 2.5051 C.2 1 noname 0.0485 12 C6 4.2973 -0.9440 6.4941 C.2 1 noname 0.0242 13 C7 4.8316 -1.5697 4.2315 C.2 1 noname -0.0292 14 C8 1.3557 2.6634 1.9066 C.2 1 noname 0.0241 15 C9 3.7014 2.1441 1.7501 C.2 1 noname -0.0293 16 S1 4.6313 -0.0031 7.9069 S 1 noname -0.0435 17 C10 3.2266 -1.8303 6.4864 C.2 1 noname 0.0219 18 C11 3.7608 -2.4560 4.2238 C.2 1 noname -0.0207 19 S2 -0.0096 3.1590 2.8463 S 1 noname -0.0444 20 C12 1.2041 2.3862 0.5530 C.2 1 noname 0.0205 21 C13 3.5497 1.8669 0.3965 C.2 1 noname -0.0233 22 O1 3.2634 0.4068 8.6062 O.2 1 noname -0.1675 23 O2 5.5080 -0.8600 8.9194 O.2 1 noname -0.1675 24 O3 5.4794 1.3911 7.4678 O.3 1 noname -0.1478 25 C14 2.9583 -2.5863 5.3512 C.2 1 noname -0.0244 26 O4 -1.3484 2.7727 2.0806 O.2 1 noname -0.1677 27 O5 0.0407 4.7331 3.0648 O.2 1 noname -0.1677 28 O6 0.0263 2.3806 4.3460 O.3 1 noname -0.1479 29 C15 2.3011 1.9880 -0.2021 C.2 1 noname -0.0541 30 N6 1.9260 -3.4406 5.3437 N.3 1 noname -0.0215 31 C16 1.8622 -4.0538 4.1540 C.2 1 noname 0.0106 32 C17 1.0990 -3.5052 3.0874 C.2 1 noname 0.0491 33 C18 2.5577 -5.2759 3.9194 C.2 1 noname 0.0461 34 C19 0.3088 -2.2894 3.3876 C.2 1 noname 0.0863 35 C20 1.0091 -4.1720 1.8000 C.2 1 noname 0.0303 36 C21 2.4990 -5.9251 2.6544 C.2 1 noname 0.0335 37 O7 0.6742 -1.3660 4.1467 O.2 1 noname -0.2926 38 C22 -0.9797 -2.3288 2.6552 C.2 1 noname 0.0221 39 C23 0.0755 -3.6599 0.7510 C.2 1 noname 0.0822 40 C24 1.7268 -5.3842 1.5773 C.2 1 noname 0.0669 41 S3 3.3774 -7.3959 2.4138 S 1 noname -0.0415 42 C25 -1.1051 -3.0005 1.3743 C.2 1 noname 0.0222 43 C26 -2.0879 -1.6425 3.2208 C.2 1 noname -0.0068 44 O8 0.2604 -3.7702 -0.4803 O.2 1 noname -0.2930 45 N7 1.6794 -6.0016 0.3890 N.3 1 noname -0.1310 46 O9 3.7535 -8.0255 3.8246 O.2 1 noname -0.1674 47 O10 4.7077 -7.0913 1.5978 O.2 1 noname -0.1674 48 O11 2.4220 -8.4873 1.5465 O.3 1 noname -0.1477 49 C27 -2.3609 -3.0597 0.7037 C.2 1 noname -0.0069 50 C28 -3.3219 -1.6311 2.5026 C.2 1 noname -0.0301 51 C29 -3.4687 -2.3553 1.2718 C.2 1 noname -0.0300 52 H1 7.0743 -0.1856 5.6591 H 1 noname 0.1373 53 H2 2.0108 3.1036 4.4315 H 1 noname 0.1373 54 H3 5.4608 -1.4675 3.3474 H 1 noname 0.0640 55 H4 4.6806 2.0492 2.2194 H 1 noname 0.0639 56 H5 2.5973 -1.9324 7.3705 H 1 noname 0.0657 57 H6 3.5504 -3.0488 3.3336 H 1 noname 0.0639 58 H7 0.2249 2.4811 0.0836 H 1 noname 0.0640 59 H8 4.4100 1.5547 -0.1956 H 1 noname 0.0623 60 H9 5.7623 1.8560 8.2586 H 1 noname 0.2388 61 H10 0.0231 1.4299 4.2132 H 1 noname 0.2388 62 H11 2.1821 1.7706 -1.2636 H 1 noname 0.0623 63 H12 1.2938 -3.5981 6.1155 H 1 noname 0.1342 64 H13 3.1451 -5.7221 4.7219 H 1 noname 0.0657 65 H14 -1.9938 -1.1373 4.1820 H 1 noname 0.0630 66 H15 0.7876 -6.2342 -0.0241 H 1 noname 0.1243 67 H16 2.5356 -6.2342 -0.0937 H 1 noname 0.1243 68 H17 1.9352 -9.0434 2.1591 H 1 noname 0.2388 69 H18 -2.4712 -3.6288 -0.2194 H 1 noname 0.0630 70 H19 -4.1628 -1.0621 2.8991 H 1 noname 0.0622 71 H20 -4.4324 -2.3706 0.7627 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 2 19 14 19 1 20 14 20 1 21 15 21 2 22 16 22 2 23 16 23 2 24 16 24 1 25 17 25 2 26 18 25 1 27 19 26 2 28 19 27 2 29 19 28 1 30 20 29 2 31 21 29 1 32 25 30 1 33 30 31 1 34 31 32 2 35 31 33 1 36 32 34 1 37 32 35 1 38 33 36 2 39 34 37 2 40 34 38 1 41 35 39 1 42 35 40 2 43 36 41 1 44 36 40 1 45 38 42 2 46 38 43 1 47 39 44 2 48 39 42 1 49 40 45 1 50 41 46 2 51 41 47 2 52 41 48 1 53 42 49 1 54 43 50 2 55 49 51 2 56 50 51 1 57 8 52 1 58 9 53 1 59 13 54 1 60 15 55 1 61 17 56 1 62 18 57 1 63 20 58 1 64 21 59 1 65 24 60 1 66 28 61 1 67 29 62 1 68 30 63 1 69 33 64 1 70 43 65 1 71 45 66 1 72 45 67 1 73 48 68 1 74 49 69 1 75 50 70 1 76 51 71 1 @SUBSTRUCTURE 1 noname 1