@MOLECULE 150997 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2706 4.4237 1.4675 Cl 1 noname -0.0754 2 C1 -0.1229 4.4299 0.5167 C.2 1 noname 0.0139 3 C2 -0.6919 3.1854 0.0631 C.2 1 noname 0.0118 4 C3 -0.7379 5.6650 0.1616 C.2 1 noname -0.0159 5 C4 -0.0633 1.9795 0.4243 C.2 1 noname -0.0258 6 C5 -1.8842 3.1693 -0.7477 C.2 1 noname -0.0121 7 C6 -1.9180 5.6216 -0.6454 C.2 1 noname -0.0338 8 N1 -0.5157 0.7430 0.1135 N.2 1 noname -0.2189 9 N2 1.0873 1.9129 1.1385 N.3 1 noname 0.0247 10 C7 -2.5065 4.4019 -1.1083 C.2 1 noname -0.0316 11 C8 0.3566 -0.0941 0.6425 C.2 1 noname -0.0238 12 C9 1.3588 0.6280 1.2834 C.2 1 noname 0.1143 13 C10 -3.7137 4.4183 -1.9292 C.3 1 noname 0.0683 14 C11 0.4147 -1.4916 0.6085 C.2 1 noname 0.0707 15 N3 2.4014 0.0148 1.8932 N.2 1 noname -0.2600 16 O1 -4.7666 5.0434 -1.2102 O.3 1 noname -0.3915 17 N4 1.4615 -2.0329 1.2268 N.2 1 noname -0.2684 18 N5 -0.3895 -2.3652 -0.0368 N.3 1 noname -0.0774 19 C12 2.4402 -1.3438 1.8557 C.2 1 noname 0.0824 20 C13 -1.5789 -2.8610 0.6262 C.3 1 noname 0.0366 21 C14 0.1487 -2.9245 -1.2567 C.3 1 noname 0.0285 22 N6 3.4088 -2.1102 2.3726 N.3 1 noname -0.0568 23 C15 -1.8687 -4.3535 0.2798 C.3 1 noname 0.0625 24 C16 -2.8218 -2.0208 0.2946 C.3 1 noname -0.0469 25 C17 0.2913 -4.4606 -1.0610 C.3 1 noname 0.0599 26 C18 4.7663 -1.9051 1.9391 C.3 1 noname 0.0296 27 C19 3.0130 -3.2520 3.1626 C.3 1 noname 0.0296 28 O2 -0.6918 -5.0928 -0.1761 O.3 1 noname -0.3783 29 C20 5.5635 -3.2707 1.8617 C.3 1 noname 0.0600 30 C21 3.4182 -4.5029 2.3107 C.3 1 noname 0.0600 31 O3 4.7745 -4.4959 1.7651 O.3 1 noname -0.3786 32 H1 -0.3187 6.6137 0.4969 H 1 noname 0.0638 33 H2 -2.3143 2.2271 -1.0875 H 1 noname 0.0634 34 H3 -2.3919 6.5637 -0.9210 H 1 noname 0.0626 35 H4 1.6401 2.6788 1.4963 H 1 noname 0.1559 36 H5 -3.5107 5.0555 -2.7900 H 1 noname 0.0614 37 H6 -4.0178 3.3822 -2.0777 H 1 noname 0.0614 38 H7 -4.6098 4.9503 -0.2677 H 1 noname 0.2105 39 H8 -1.3103 -2.7384 1.6754 H 1 noname 0.0492 40 H9 -0.6049 -2.7461 -2.0237 H 1 noname 0.0459 41 H10 1.1467 -2.4994 -1.3639 H 1 noname 0.0459 42 H11 -2.1605 -4.8461 1.2074 H 1 noname 0.0582 43 H12 -2.5444 -4.3578 -0.5755 H 1 noname 0.0582 44 H13 -3.2995 -1.6979 1.2196 H 1 noname 0.0247 45 H14 -2.5255 -1.1469 -0.2856 H 1 noname 0.0247 46 H15 -3.5223 -2.6216 -0.2856 H 1 noname 0.0247 47 H16 0.1050 -4.9155 -2.0339 H 1 noname 0.0580 48 H17 1.2447 -4.6216 -0.5578 H 1 noname 0.0580 49 H18 4.6748 -1.5101 0.9273 H 1 noname 0.0459 50 H19 5.2159 -1.2960 2.7233 H 1 noname 0.0459 51 H20 3.6225 -3.2268 4.0658 H 1 noname 0.0459 52 H21 1.9263 -3.2121 3.2371 H 1 noname 0.0459 53 H22 6.1233 -3.2555 0.9265 H 1 noname 0.0580 54 H23 6.0894 -3.3821 2.8099 H 1 noname 0.0580 55 H24 3.4115 -5.3582 2.9864 H 1 noname 0.0580 56 H25 2.7797 -4.5012 1.4273 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 12 2 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 17 19 1 22 20 18 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 1 34 29 31 1 35 30 31 1 36 4 32 1 37 6 33 1 38 7 34 1 39 9 35 1 40 13 36 1 41 13 37 1 42 16 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1