@MOLECULE DB06786 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5118 8.0062 2.8283 Cl 1 noname -0.1181 2 C1 2.0369 6.3227 2.9933 C.3 1 noname 0.0842 3 C2 3.2085 5.4678 2.8251 C.2 1 noname 0.1686 4 O1 4.1832 5.5839 3.5991 O.2 1 noname -0.2811 5 C3 3.2438 4.4100 1.6800 C.3 1 noname 0.1625 6 O2 3.1075 5.1422 0.4389 O.3 1 noname -0.3328 7 C4 2.2324 3.1871 1.7465 C.3 1 noname 0.0124 8 C5 4.6531 3.7802 1.5502 C.3 1 noname 0.0981 9 C6 4.4040 5.3011 -0.1541 C.3 1 noname 0.1645 10 C7 3.0204 2.1923 0.8326 C.3 1 noname -0.0240 11 C8 0.8572 3.5304 1.0733 C.3 1 noname -0.0148 12 C9 1.9453 2.5982 3.1827 C.3 1 noname -0.0560 13 O3 5.3181 4.3895 0.4492 O.3 1 noname -0.3436 14 C10 4.4839 2.2573 1.2975 C.3 1 noname -0.0194 15 C11 4.3165 5.0174 -1.6550 C.3 1 noname -0.0107 16 C12 4.8875 6.7194 0.1553 C.3 1 noname -0.0107 17 C13 2.2677 0.8586 0.4879 C.3 1 noname 0.0002 18 C14 0.0359 2.3058 0.5657 C.3 1 noname 0.0899 19 C15 0.8857 1.2192 -0.2264 C.3 1 noname 0.1484 20 C16 3.0910 -0.1857 -0.3360 C.3 1 noname -0.0432 21 O4 -0.6230 1.8106 1.7241 O.3 1 noname -0.3896 22 F1 1.2263 1.8808 -1.4073 F 1 noname -0.2395 23 C17 0.0814 -0.1127 -0.6243 C.3 1 noname 0.0262 24 C18 2.2897 -1.4794 -0.5736 C.3 1 noname -0.0305 25 C19 1.0645 -1.0647 -1.2544 C.2 1 noname -0.0321 26 C20 -1.1537 0.2009 -1.5414 C.3 1 noname -0.0337 27 C21 -0.6168 -0.8698 0.5494 C.3 1 noname -0.0527 28 C22 0.9731 -1.4762 -2.5435 C.2 1 noname 0.0236 29 C23 -0.7913 0.2438 -3.0558 C.3 1 noname 0.0111 30 C24 -0.0496 -1.0437 -3.4809 C.2 1 noname 0.0938 31 O5 -0.3069 -1.6589 -4.5382 O.2 1 noname -0.3011 32 H1 1.7235 6.1259 4.0186 H 1 noname 0.0517 33 H2 1.3923 6.0373 2.1620 H 1 noname 0.0517 34 H3 5.2941 3.9792 2.4090 H 1 noname 0.0640 35 H4 3.0989 2.4705 -0.2184 H 1 noname 0.0314 36 H5 0.2500 3.9798 1.8590 H 1 noname 0.0301 37 H6 1.1032 4.1037 0.1794 H 1 noname 0.0301 38 H7 1.9543 1.5092 3.1374 H 1 noname 0.0237 39 H8 2.7143 2.9394 3.8758 H 1 noname 0.0237 40 H9 0.9689 2.9394 3.5268 H 1 noname 0.0237 41 H10 5.1225 1.9696 0.4623 H 1 noname 0.0297 42 H11 4.5648 1.7348 2.2506 H 1 noname 0.0297 43 H12 4.3068 3.9402 -1.8212 H 1 noname 0.0285 44 H13 3.4017 5.4550 -2.0548 H 1 noname 0.0285 45 H14 5.1787 5.4550 -2.1583 H 1 noname 0.0285 46 H15 4.9352 6.8595 1.2352 H 1 noname 0.0285 47 H16 5.8782 6.8674 -0.2745 H 1 noname 0.0285 48 H17 4.1934 7.4417 -0.2745 H 1 noname 0.0285 49 H18 2.1135 0.3424 1.4355 H 1 noname 0.0340 50 H19 -0.7612 2.5870 -0.1225 H 1 noname 0.0634 51 H20 3.2537 0.2529 -1.3206 H 1 noname 0.0274 52 H21 3.9430 -0.4683 0.2823 H 1 noname 0.0274 53 H22 -0.6155 0.8507 1.7108 H 1 noname 0.2105 54 H23 2.8434 -2.1031 -1.2754 H 1 noname 0.0313 55 H24 1.9907 -1.8816 0.3944 H 1 noname 0.0313 56 H25 -1.8405 -0.6372 -1.4227 H 1 noname 0.0281 57 H26 -1.4753 1.2098 -1.2830 H 1 noname 0.0281 58 H27 -0.5245 -1.9447 0.3943 H 1 noname 0.0240 59 H28 -0.1417 -0.5965 1.4916 H 1 noname 0.0240 60 H29 -1.6715 -0.5965 0.5817 H 1 noname 0.0240 61 H30 1.7509 -2.1811 -2.8372 H 1 noname 0.0659 62 H31 -1.7345 0.2489 -3.6021 H 1 noname 0.0350 63 H32 -0.0829 1.0622 -3.1838 H 1 noname 0.0350 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 9 16 1 16 9 13 1 17 10 17 1 18 10 14 1 19 11 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 18 19 1 24 19 22 1 25 19 23 1 26 20 24 1 27 23 25 1 28 23 26 1 29 23 27 1 30 24 25 1 31 25 28 2 32 26 29 1 33 28 30 1 34 29 30 1 35 30 31 2 36 2 32 1 37 2 33 1 38 8 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 12 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 24 54 1 59 24 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 29 63 1 @SUBSTRUCTURE 1 noname 1