@MOLECULE 50376111 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9082 0.9739 3.6845 Cl 1 noname -0.0798 2 C1 1.3903 1.1772 2.9584 C.2 1 noname 0.0083 3 C2 0.5383 0.0726 2.7203 C.2 1 noname 0.0023 4 C3 0.9860 2.5007 2.6750 C.2 1 noname -0.0109 5 C4 -0.8197 0.2892 2.2592 C.2 1 noname 0.0147 6 C5 -0.3005 2.7605 2.1487 C.2 1 noname -0.0015 7 C6 -1.8154 -0.7572 2.2059 C.2 1 noname 0.0058 8 C7 -1.1891 1.6511 1.9428 C.2 1 noname 0.0070 9 C8 -3.1713 -0.4230 1.8169 C.2 1 noname 0.0176 10 C9 -1.4646 -2.0969 2.6462 C.2 1 noname -0.0385 11 C10 -2.4844 1.9002 1.4136 C.2 1 noname 0.0446 12 N1 -3.4174 0.8788 1.3534 N.3 1 noname 0.0444 13 C11 -4.3356 -1.3256 1.9955 C.2 1 noname 0.1126 14 C12 -1.4078 -3.1480 1.6605 C.2 1 noname -0.0420 15 C13 -1.0854 -2.3491 4.0197 C.2 1 noname -0.0420 16 O1 -2.7619 3.0697 0.9966 O.2 1 noname -0.2896 17 C14 -4.7167 1.2873 0.8122 C.3 1 noname 0.0554 18 O2 -5.3627 -0.7976 2.4990 O.2 1 noname -0.2902 19 C15 -4.5963 -2.7294 1.5340 C.3 1 noname 0.0090 20 C16 -0.9394 -4.4454 2.0222 C.2 1 noname -0.0560 21 C17 -0.5967 -3.6359 4.3948 C.2 1 noname -0.0560 22 C18 -4.9422 1.2296 -0.6451 C.2 1 noname 0.0413 23 C19 -5.2471 -3.7163 2.5408 C.3 1 noname -0.0580 24 C20 -0.5229 -4.6476 3.3822 C.2 1 noname -0.0555 25 N2 -5.5446 0.2069 -1.2623 N.2 1 noname -0.2663 26 C21 -4.7182 2.2254 -1.5919 C.2 1 noname 0.0415 27 N3 -5.7115 0.4921 -2.5162 N.3 1 noname 0.0256 28 C22 -5.2317 1.7319 -2.8050 C.2 1 noname -0.0170 29 C23 -6.3693 -0.4452 -3.3628 C.3 1 noname -0.0248 30 C24 -5.2820 2.4499 -4.0499 C.2 1 noname 0.0242 31 O3 -4.7520 3.5849 -4.1443 O.2 1 noname -0.2880 32 N4 -5.9439 1.9551 -5.1407 N.3 1 noname -0.0686 33 C25 -6.1047 2.6052 -6.4005 C.3 1 noname 0.0145 34 C26 -6.8785 1.7369 -7.3951 C.3 1 noname -0.0358 35 C27 -7.5733 2.9150 -6.7124 C.3 1 noname -0.0358 36 H1 0.9233 -0.9330 2.8899 H 1 noname 0.0644 37 H2 1.6713 3.3270 2.8637 H 1 noname 0.0638 38 H3 -0.5971 3.7818 1.9097 H 1 noname 0.0631 39 H4 -1.7214 -2.9603 0.6336 H 1 noname 0.0629 40 H5 -1.1681 -1.5670 4.7745 H 1 noname 0.0629 41 H6 -5.4240 0.5719 1.2317 H 1 noname 0.0507 42 H7 -4.7969 2.3447 1.0644 H 1 noname 0.0507 43 H8 -5.3181 -2.6155 0.7252 H 1 noname 0.0347 44 H9 -3.6046 -3.1316 1.3268 H 1 noname 0.0347 45 H10 -0.9014 -5.2505 1.2884 H 1 noname 0.0622 46 H11 -0.2899 -3.8393 5.4207 H 1 noname 0.0622 47 H12 -5.0325 -3.3909 3.5587 H 1 noname 0.0235 48 H13 -6.3257 -3.7354 2.3852 H 1 noname 0.0235 49 H14 -4.8397 -4.7153 2.3852 H 1 noname 0.0235 50 H15 -0.1283 -5.6244 3.6618 H 1 noname 0.0622 51 H16 -4.2406 3.1899 -1.4193 H 1 noname 0.0665 52 H17 -6.8880 -1.1844 -2.7525 H 1 noname 0.0453 53 H18 -7.0901 0.0770 -3.9920 H 1 noname 0.0453 54 H19 -5.6331 -0.9455 -3.9920 H 1 noname 0.0453 55 H20 -6.3453 1.0382 -5.0055 H 1 noname 0.1317 56 H21 -5.1622 3.1524 -6.3793 H 1 noname 0.0469 57 H22 -6.6254 1.8828 -8.4453 H 1 noname 0.0283 58 H23 -7.1641 0.7483 -7.0357 H 1 noname 0.0283 59 H24 -8.2872 2.6535 -5.9314 H 1 noname 0.0283 60 H25 -7.7486 3.7881 -7.3410 H 1 noname 0.0283 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 2 28 22 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 28 1 33 28 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 14 39 1 44 15 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 26 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 32 55 1 60 33 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1