@MOLECULE 56840930 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.1198 -0.3473 -0.4515 Cl 1 noname -0.0843 2 O1 4.6423 6.6362 -0.6076 O.2 1 noname -0.2993 3 O2 -0.8382 -0.7647 -5.5089 O.2 1 noname -0.3028 4 C1 2.4542 4.3431 -0.8671 C.3 1 noname -0.0194 5 C2 1.3143 3.5076 -0.1529 C.3 1 noname -0.0286 6 C3 0.6080 2.5029 -1.1062 C.3 1 noname -0.0142 7 C4 1.7017 1.6606 -1.9057 C.3 1 noname -0.0217 8 C5 2.7837 5.4103 0.2696 C.3 1 noname 0.0230 9 C6 3.6297 3.3700 -1.2553 C.3 1 noname -0.0465 10 C7 0.4322 4.5368 0.5759 C.3 1 noname -0.0486 11 C8 3.1972 1.8876 -1.4630 C.3 1 noname -0.0482 12 C9 1.4444 5.5873 1.0465 C.3 1 noname -0.0427 13 C10 1.3110 0.1373 -2.1508 C.3 1 noname 0.0158 14 C11 2.0199 5.0452 -2.2082 C.3 1 noname -0.0587 15 C12 -0.4503 1.6830 -0.4974 C.2 1 noname -0.0286 16 C13 -0.1800 0.1009 -2.1829 C.2 1 noname 0.0077 17 C14 3.5094 6.6987 -0.0857 C.2 1 noname 0.1329 18 C15 -0.8442 0.5297 -1.0752 C.2 1 noname -0.0045 19 C16 1.8433 -0.8636 -1.0652 C.3 1 noname -0.0517 20 C17 1.9311 -0.2978 -3.4174 C.2 1 noname -0.0392 21 C18 -0.8543 -0.2059 -3.3132 C.2 1 noname 0.0382 22 C19 3.0570 8.0874 0.1885 C.3 1 noname -0.0054 23 C20 1.2069 -0.5801 -4.5118 C.2 1 noname 0.0170 24 C21 -0.1747 -0.5245 -4.4759 C.2 1 noname 0.0676 25 H1 1.7425 2.9040 0.6563 H 1 noname 0.0314 26 H2 0.0381 3.1062 -1.8289 H 1 noname 0.0353 27 H3 1.6746 2.1069 -2.9007 H 1 noname 0.0321 28 H4 3.4905 4.8868 0.9589 H 1 noname 0.0388 29 H5 4.1360 3.7015 -2.1667 H 1 noname 0.0272 30 H6 4.4032 3.3971 -0.4933 H 1 noname 0.0272 31 H7 -0.2991 4.9660 -0.1238 H 1 noname 0.0270 32 H8 -0.1034 4.1450 1.4536 H 1 noname 0.0270 33 H9 3.3895 1.3692 -0.5208 H 1 noname 0.0270 34 H10 3.8672 1.4564 -2.2125 H 1 noname 0.0270 35 H11 0.9562 6.5369 0.8164 H 1 noname 0.0274 36 H12 1.6621 5.5701 2.1189 H 1 noname 0.0274 37 H13 2.8664 5.5749 -2.6519 H 1 noname 0.0236 38 H14 1.2052 5.7491 -2.0777 H 1 noname 0.0236 39 H15 1.7160 4.3236 -2.9627 H 1 noname 0.0236 40 H16 -0.9375 2.0111 0.3070 H 1 noname 0.0594 41 H17 1.5412 -1.8861 -1.3053 H 1 noname 0.0243 42 H18 1.4727 -0.6262 -0.0678 H 1 noname 0.0243 43 H19 2.9353 -0.8659 -1.0136 H 1 noname 0.0243 44 H20 2.9155 -0.3765 -3.4703 H 1 noname 0.0586 45 H21 -1.8489 -0.1679 -3.3306 H 1 noname 0.0667 46 H22 2.1731 8.1758 0.7865 H 1 noname 0.0310 47 H23 2.9122 8.6151 -0.7542 H 1 noname 0.0310 48 H24 3.8874 8.6171 0.6553 H 1 noname 0.0310 49 H25 1.6824 -0.8319 -5.3470 H 1 noname 0.0660 @BOND 1 1 18 1 2 2 17 2 3 3 24 2 4 4 5 1 5 4 8 1 6 4 9 1 7 4 14 1 8 5 6 1 9 5 10 1 10 5 25 1 11 6 7 1 12 6 15 1 13 6 26 1 14 7 11 1 15 7 13 1 16 7 27 1 17 8 12 1 18 8 17 1 19 8 28 1 20 9 11 1 21 9 29 1 22 9 30 1 23 10 12 1 24 10 31 1 25 10 32 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 16 1 31 13 19 1 32 13 20 1 33 14 37 1 34 14 38 1 35 14 39 1 36 15 18 2 37 15 40 1 38 16 18 1 39 16 21 2 40 17 22 1 41 19 41 1 42 19 42 1 43 19 43 1 44 20 23 2 45 20 44 1 46 21 24 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 24 1 52 23 49 1 @SUBSTRUCTURE 1 noname 1