@MOLECULE 59377482 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.5300 2.5922 -1.8228 Cl 1 noname -0.0743 2 Cl2 -4.0912 -1.4650 5.8489 Cl 1 noname -0.0835 3 Cl3 -5.6732 1.2716 -2.1212 Cl 1 noname -0.0883 4 O1 4.0899 -0.5582 0.6996 O.2 1 noname -0.2829 5 N1 -0.3285 0.1115 0.2739 N.3 1 noname 0.0075 6 N2 0.8101 0.3206 -0.3021 N.2 1 noname -0.2505 7 N3 3.6384 1.1420 -0.7104 N.3 1 noname -0.0636 8 N4 4.2148 4.2503 -3.5100 N.2 1 noname -0.2518 9 C1 -0.0800 -0.3157 1.5744 C.2 1 noname -0.0546 10 C2 1.3222 -0.3538 1.7196 C.2 1 noname 0.0387 11 C3 1.8574 0.0565 0.5053 C.2 1 noname 0.0684 12 C4 -0.9848 -0.6787 2.6555 C.2 1 noname -0.0279 13 C5 -1.5205 0.3551 -0.4671 C.2 1 noname 0.0218 14 C6 2.1646 -0.7468 2.8971 C.3 1 noname 0.0262 15 C7 3.2365 0.1963 0.1577 C.2 1 noname 0.0503 16 C8 -2.0768 -1.5622 2.4452 C.2 1 noname -0.0300 17 C9 -0.7624 -0.2588 4.0156 C.2 1 noname -0.0300 18 C10 -1.7248 1.5078 -1.3130 C.2 1 noname 0.0098 19 C11 -2.5844 -0.5897 -0.4780 C.2 1 noname -0.0250 20 C12 4.9769 1.4345 -1.0960 C.3 1 noname 0.0297 21 C13 -3.0638 -1.7650 3.4190 C.2 1 noname -0.0201 22 C14 -1.6910 -0.5232 5.0382 C.2 1 noname -0.0201 23 C15 -3.0026 1.8150 -1.8548 C.2 1 noname 0.0082 24 C16 -3.8755 -0.2761 -0.9407 C.2 1 noname -0.0211 25 C17 5.0638 2.5218 -2.0755 C.2 1 noname -0.0137 26 C18 -2.8840 -1.2216 4.7030 C.2 1 noname -0.0095 27 C19 -4.0988 0.9454 -1.5956 C.2 1 noname -0.0243 28 C20 6.3771 2.8299 -2.5306 C.2 1 noname -0.0328 29 C21 3.9499 3.2649 -2.5900 C.2 1 noname 0.0057 30 C22 6.6287 3.8539 -3.4840 C.2 1 noname -0.0244 31 C23 5.4840 4.5561 -3.9575 C.2 1 noname -0.0025 32 H1 2.7870 0.0965 3.1962 H 1 noname 0.0281 33 H2 1.5183 -1.0336 3.7266 H 1 noname 0.0281 34 H3 2.8005 -1.5889 2.6239 H 1 noname 0.0281 35 H4 -2.1337 -2.1708 1.6348 H 1 noname 0.0630 36 H5 0.0767 0.2255 4.3241 H 1 noname 0.0630 37 H6 -2.4349 -1.5598 -0.2445 H 1 noname 0.0644 38 H7 2.9423 1.6818 -1.1165 H 1 noname 0.1317 39 H8 5.4409 0.5377 -1.5066 H 1 noname 0.0484 40 H9 5.6184 1.6130 -0.2330 H 1 noname 0.0484 41 H10 -3.9033 -2.3008 3.1987 H 1 noname 0.0638 42 H11 -1.5134 -0.2217 5.9963 H 1 noname 0.0638 43 H12 -3.1326 2.6512 -2.4243 H 1 noname 0.0654 44 H13 -4.6442 -0.9319 -0.8013 H 1 noname 0.0638 45 H14 7.1643 2.2976 -2.1600 H 1 noname 0.0627 46 H15 2.9967 3.0689 -2.2843 H 1 noname 0.0842 47 H16 7.5707 4.0721 -3.8087 H 1 noname 0.0638 48 H17 5.6048 5.3019 -4.6428 H 1 noname 0.0839 @BOND 1 1 18 1 2 2 26 1 3 3 27 1 4 4 15 2 5 5 6 1 6 5 9 1 7 5 13 1 8 6 11 2 9 7 15 1 10 7 20 1 11 7 38 1 12 8 29 1 13 8 31 2 14 9 10 2 15 9 12 1 16 10 11 1 17 10 14 1 18 11 15 1 19 12 16 2 20 12 17 1 21 13 18 2 22 13 19 1 23 14 32 1 24 14 33 1 25 14 34 1 26 16 21 1 27 16 35 1 28 17 22 2 29 17 36 1 30 18 23 1 31 19 24 2 32 19 37 1 33 20 25 1 34 20 39 1 35 20 40 1 36 21 26 2 37 21 41 1 38 22 26 1 39 22 42 1 40 23 27 2 41 23 43 1 42 24 27 1 43 24 44 1 44 25 28 1 45 25 29 2 46 28 30 2 47 28 45 1 48 29 46 1 49 30 31 1 50 30 47 1 51 31 48 1 @SUBSTRUCTURE 1 noname 1