@MOLECULE 73013742 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5595 -7.8551 1.7323 Cl 1 noname -0.0914 2 O1 2.9440 0.6187 0.1944 O.3 1 noname -0.2656 3 O2 1.5655 -1.1155 -2.0495 O.3 1 noname -0.3880 4 N1 0.3118 -1.8832 1.4128 N.3 1 noname -0.1231 5 N2 -3.1970 -1.4975 2.5976 N.3 1 noname -0.0451 6 N3 -2.1686 -2.9927 1.3914 N.2 1 noname -0.2343 7 N4 -2.8718 3.7015 1.0897 N.1 1 noname -0.1843 8 C1 0.5251 -1.0891 0.1619 C.3 1 noname 0.0712 9 C2 1.8037 -1.4507 -0.6815 C.3 1 noname 0.1031 10 C3 3.0593 -0.7893 -0.0785 C.3 1 noname 0.0971 11 C4 0.4541 0.4151 0.3319 C.2 1 noname -0.0011 12 C5 1.6940 1.1395 0.4371 C.2 1 noname 0.0223 13 C6 4.2567 -1.0340 -0.9990 C.3 1 noname -0.0329 14 C7 3.2660 -1.4584 1.2818 C.3 1 noname -0.0329 15 C8 -0.6605 -1.3579 2.3856 C.3 1 noname 0.0600 16 C9 -0.7928 1.1153 0.4565 C.2 1 noname 0.0036 17 C10 0.6213 -3.2901 1.5118 C.2 1 noname -0.0272 18 C11 1.7051 2.5188 0.8023 C.2 1 noname -0.0130 19 C12 -0.7696 2.4941 0.8130 C.2 1 noname -0.0148 20 C13 -2.0099 -1.9046 2.1395 C.2 1 noname -0.0388 21 C14 0.4621 3.1760 1.0098 C.2 1 noname -0.0058 22 C15 0.8599 -3.9915 2.7677 C.2 1 noname -0.0547 23 C16 0.4536 -4.1309 0.3320 C.2 1 noname -0.0547 24 C17 0.8549 -5.4215 2.8313 C.2 1 noname -0.0283 25 C18 0.4655 -5.5589 0.3536 C.2 1 noname -0.0283 26 C19 0.6308 -6.1727 1.6304 C.2 1 noname -0.0436 27 C20 -1.8827 3.1334 0.9596 C.1 1 noname 0.0571 28 C21 -4.1157 -2.3739 2.1284 C.2 1 noname -0.0737 29 C22 -3.4524 -3.3245 1.3586 C.2 1 noname 0.0094 30 H1 -0.3248 -1.3449 -0.4834 H 1 noname 0.0551 31 H2 2.0721 -2.5040 -0.6950 H 1 noname 0.0651 32 H3 4.3440 -2.1006 -1.2057 H 1 noname 0.0261 33 H4 3.3617 -2.5357 1.1460 H 1 noname 0.0261 34 H5 2.4110 -1.2476 1.9241 H 1 noname 0.0261 35 H6 4.1728 -1.0686 1.7444 H 1 noname 0.0261 36 H7 4.1124 -0.4932 -1.9343 H 1 noname 0.0261 37 H8 5.1666 -0.6825 -0.5127 H 1 noname 0.0261 38 H9 -0.6911 -0.2704 2.3177 H 1 noname 0.0515 39 H10 -0.4150 -1.6432 3.4086 H 1 noname 0.0515 40 H11 -1.6777 0.6351 0.2930 H 1 noname 0.0640 41 H12 0.7955 -1.6232 -2.3808 H 1 noname 0.2106 42 H13 2.5855 3.0219 0.9119 H 1 noname 0.0650 43 H14 0.4537 4.1525 1.3046 H 1 noname 0.0637 44 H15 1.0335 -3.4533 3.6166 H 1 noname 0.0639 45 H16 0.3192 -3.6689 -0.5674 H 1 noname 0.0639 46 H17 -3.3675 -0.7240 3.1576 H 1 noname 0.1534 47 H18 1.0088 -5.8999 3.7189 H 1 noname 0.0638 48 H19 0.3613 -6.1101 -0.4983 H 1 noname 0.0638 49 H20 -5.1193 -2.3429 2.3078 H 1 noname 0.0805 50 H21 -3.8690 -4.1161 0.8684 H 1 noname 0.0853 @BOND 1 1 26 1 2 2 10 1 3 2 12 1 4 3 9 1 5 3 41 1 6 4 8 1 7 4 15 1 8 4 17 1 9 5 20 1 10 5 28 1 11 5 46 1 12 6 20 2 13 6 29 1 14 7 27 3 15 8 9 1 16 8 11 1 17 8 30 1 18 9 10 1 19 9 31 1 20 10 13 1 21 10 14 1 22 11 12 2 23 11 16 1 24 12 18 1 25 13 32 1 26 13 36 1 27 13 37 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 20 1 32 15 38 1 33 15 39 1 34 16 19 2 35 16 40 1 36 17 22 2 37 17 23 1 38 18 21 2 39 18 42 1 40 19 21 1 41 19 27 1 42 21 43 1 43 22 24 1 44 22 44 1 45 23 25 2 46 23 45 1 47 24 26 2 48 24 47 1 49 25 26 1 50 25 48 1 51 28 29 2 52 28 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1