@MOLECULE DB06852 52 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.4338 -3.2365 5.0812 Cl 1 noname -0.0846 2 C1 6.1494 -2.4794 4.2917 C.2 1 noname -0.0083 3 C2 6.3660 -1.8715 3.0227 C.2 1 noname -0.0038 4 C3 4.8635 -2.4574 4.9040 C.2 1 noname -0.0195 5 C4 5.2679 -1.2301 2.3668 C.2 1 noname -0.0003 6 C5 3.7482 -1.8471 4.2723 C.2 1 noname -0.0205 7 C6 5.3787 -0.5406 1.1137 C.2 1 noname -0.0451 8 C7 3.9637 -1.2394 3.0003 C.2 1 noname -0.0024 9 N1 6.6540 -0.4193 0.5822 N.3 1 noname -0.1409 10 C8 4.1874 -0.0002 0.5152 C.2 1 noname 0.0680 11 N2 2.8976 -0.6399 2.4248 N.3 1 noname -0.1315 12 C9 7.1427 0.5250 -0.3700 C.3 1 noname 0.0270 13 C10 2.9651 -0.0285 1.2229 C.2 1 noname 0.1172 14 C11 4.0595 0.4273 -0.8324 C.2 1 noname -0.0192 15 C12 8.6190 0.3413 -0.8985 C.3 1 noname -0.0219 16 C13 6.9244 2.0341 0.0814 C.3 1 noname 0.0143 17 O1 1.9479 0.5117 0.7372 O.2 1 noname -0.2706 18 N3 3.0812 1.2115 -1.3632 N.2 1 noname -0.2126 19 N4 4.8467 -0.0546 -1.8200 N.3 1 noname -0.0175 20 C14 9.6475 0.8206 0.2042 C.3 1 noname -0.0360 21 C15 8.7600 1.2802 -2.1697 C.3 1 noname -0.0360 22 N5 8.1487 2.8696 -0.2430 N.3 1 noname -0.3016 23 C16 3.2489 1.1945 -2.6913 C.2 1 noname 0.0121 24 C17 4.4253 0.4656 -2.9693 C.2 1 noname -0.0490 25 C18 9.3152 2.3295 0.5761 C.3 1 noname -0.0014 26 C19 8.4612 2.7811 -1.7344 C.3 1 noname -0.0014 27 C20 2.4442 1.7487 -3.7314 C.2 1 noname -0.0105 28 C21 4.9489 0.3164 -4.2849 C.2 1 noname -0.0336 29 C22 2.9545 1.5984 -5.0538 C.2 1 noname -0.0439 30 C23 4.1750 0.9161 -5.3213 C.2 1 noname -0.0476 31 H1 7.3535 -1.8967 2.5621 H 1 noname 0.0645 32 H2 4.7295 -2.9198 5.8819 H 1 noname 0.0638 33 H3 2.7659 -1.8453 4.7448 H 1 noname 0.0640 34 H4 7.3085 -1.1042 0.9322 H 1 noname 0.1285 35 H5 2.0136 -0.6493 2.9133 H 1 noname 0.1374 36 H6 6.4587 0.1861 -1.1481 H 1 noname 0.0484 37 H7 8.8194 -0.7041 -1.1334 H 1 noname 0.0320 38 H8 6.1184 2.4427 -0.5280 H 1 noname 0.0447 39 H9 6.8427 2.0400 1.1684 H 1 noname 0.0447 40 H10 5.6201 -0.6959 -1.7166 H 1 noname 0.1543 41 H11 9.4594 0.2221 1.0955 H 1 noname 0.0283 42 H12 10.6346 0.8146 -0.2581 H 1 noname 0.0283 43 H13 9.8047 1.2404 -2.4782 H 1 noname 0.0283 44 H14 7.9744 0.9888 -2.8669 H 1 noname 0.0283 45 H15 8.9724 2.3355 1.6108 H 1 noname 0.0430 46 H16 10.1782 2.9280 0.2844 H 1 noname 0.0430 47 H17 9.3822 3.3465 -1.8764 H 1 noname 0.0430 48 H18 7.5487 3.0885 -2.2452 H 1 noname 0.0430 49 H19 1.5001 2.2545 -3.5286 H 1 noname 0.0645 50 H20 5.8770 -0.2193 -4.4847 H 1 noname 0.0643 51 H21 2.3929 2.0190 -5.8880 H 1 noname 0.0623 52 H22 4.5275 0.8508 -6.3506 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 12 9 1 13 10 13 1 14 10 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 2 19 14 18 2 20 14 19 1 21 15 20 1 22 15 21 1 23 22 16 1 24 18 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 25 1 29 22 26 1 30 23 27 1 31 23 24 2 32 24 28 1 33 27 29 2 34 28 30 2 35 29 30 1 36 3 31 1 37 4 32 1 38 6 33 1 39 9 34 1 40 11 35 1 41 12 36 1 42 15 37 1 43 16 38 1 44 16 39 1 45 19 40 1 46 20 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1