@MOLECULE DB07250 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8955 2.2340 3.0502 Cl 1 noname -0.0808 2 C1 -1.2897 2.1363 2.5426 C.2 1 noname -0.0148 3 C2 -0.7590 3.1195 1.6502 C.2 1 noname 0.0402 4 C3 -0.4597 1.0748 3.0017 C.2 1 noname -0.0285 5 N1 -1.6018 3.8390 0.8574 N.3 1 noname 0.0228 6 C4 0.6294 3.0836 1.3127 C.2 1 noname 0.0363 7 C5 0.9000 1.0137 2.6089 C.2 1 noname -0.0314 8 C6 -2.0787 3.3649 -0.3475 C.2 1 noname 0.0397 9 O1 1.2737 3.8539 0.4161 O.3 1 noname -0.2408 10 C7 1.4413 2.0569 1.8015 C.2 1 noname 0.0316 11 N2 -2.9267 4.1784 -1.0747 N.2 1 noname -0.2312 12 C8 -1.7327 2.0603 -0.8338 C.2 1 noname -0.0238 13 C9 2.5442 3.1820 0.3215 C.3 1 noname 0.1588 14 O2 2.7011 2.1733 1.3396 O.3 1 noname -0.2447 15 C10 -3.4915 3.8089 -2.2715 C.2 1 noname 0.0845 16 C11 -2.3173 1.6876 -2.0550 C.2 1 noname 0.0084 17 N3 -3.1554 2.5514 -2.7132 N.2 1 noname -0.2561 18 N4 -4.3110 4.6163 -2.9587 N.3 1 noname 0.0315 19 C12 -3.5924 5.3672 -3.8045 C.2 1 noname -0.0234 20 C13 -4.2287 6.2874 -4.6293 C.2 1 noname -0.0277 21 C14 -2.2106 5.2258 -3.8571 C.2 1 noname -0.0277 22 C15 -3.4833 7.0663 -5.5067 C.2 1 noname 0.0330 23 C16 -1.4651 6.0046 -4.7345 C.2 1 noname 0.0330 24 O3 -4.1013 7.9601 -6.3077 O.3 1 noname -0.2648 25 C17 -2.1015 6.9249 -5.5593 C.2 1 noname 0.0280 26 O4 -0.1231 5.8673 -4.7856 O.3 1 noname -0.2648 27 C18 -4.4501 7.3348 -7.5340 C.3 1 noname 0.0424 28 O5 -1.3775 7.6813 -6.4114 O.3 1 noname -0.2612 29 C19 0.4795 6.7578 -3.8580 C.3 1 noname 0.0424 30 C20 -1.2557 7.0079 -7.6556 C.3 1 noname 0.0425 31 H1 -0.8674 0.3052 3.6571 H 1 noname 0.0639 32 H2 -1.8830 4.7559 1.1740 H 1 noname 0.1358 33 H3 1.5214 0.1753 2.9236 H 1 noname 0.0651 34 H4 -1.0600 1.3869 -0.3027 H 1 noname 0.0672 35 H5 2.5388 2.6541 -0.6321 H 1 noname 0.0892 36 H6 3.3036 3.9378 0.5218 H 1 noname 0.0892 37 H7 -2.1174 0.7123 -2.4989 H 1 noname 0.0841 38 H8 -5.3150 4.6532 -2.8551 H 1 noname 0.1373 39 H9 -5.3123 6.3983 -4.5880 H 1 noname 0.0668 40 H10 -1.7116 4.5041 -3.2103 H 1 noname 0.0668 41 H11 -4.4155 6.2521 -7.4125 H 1 noname 0.0535 42 H12 -5.4572 7.6361 -7.8220 H 1 noname 0.0535 43 H13 -3.7451 7.6361 -8.3089 H 1 noname 0.0535 44 H14 0.2575 6.4297 -2.8426 H 1 noname 0.0535 45 H15 1.5588 6.7648 -4.0098 H 1 noname 0.0535 46 H16 0.0847 7.7624 -4.0098 H 1 noname 0.0535 47 H17 -1.2720 5.9308 -7.4889 H 1 noname 0.0535 48 H18 -2.0865 7.2879 -8.3032 H 1 noname 0.0535 49 H19 -0.3151 7.2879 -8.1298 H 1 noname 0.0535 @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 5 8 1 8 6 9 1 9 6 10 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 14 1 18 15 17 2 19 15 18 1 20 16 17 1 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 26 1 29 23 25 1 30 24 27 1 31 25 28 1 32 26 29 1 33 28 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 27 41 1 45 27 42 1 46 27 43 1 47 29 44 1 48 29 45 1 49 29 46 1 50 30 47 1 51 30 48 1 52 30 49 1 @SUBSTRUCTURE 1 noname 1