@MOLECULE 174716 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1269 6.8621 -2.7709 Cl 1 noname -0.0829 2 C1 -0.3953 5.4662 -1.9804 C.2 1 noname -0.0034 3 C2 0.0870 4.2022 -2.4444 C.2 1 noname -0.0190 4 C3 -1.2976 5.6064 -0.8804 C.2 1 noname -0.0190 5 C4 -0.3692 3.0266 -1.7768 C.2 1 noname -0.0233 6 C5 -1.7384 4.4178 -0.2228 C.2 1 noname -0.0233 7 C6 -1.2896 3.1147 -0.6697 C.2 1 noname -0.0262 8 C7 -1.7512 1.8911 -0.0737 C.2 1 noname 0.0303 9 N1 -0.9472 0.7637 -0.1041 N.2 1 noname -0.2031 10 C8 -3.0457 1.7769 0.5125 C.2 1 noname -0.0091 11 C9 -1.3060 -0.4541 0.3842 C.2 1 noname 0.0514 12 C10 -3.4563 0.5589 1.0499 C.2 1 noname -0.0134 13 N2 -0.5114 -1.5581 0.2729 N.2 1 noname -0.2304 14 C11 -2.5800 -0.5497 0.9926 C.2 1 noname -0.0109 15 C12 -0.8871 -2.7805 0.7700 C.2 1 noname 0.0952 16 C13 -2.9355 -1.8159 1.4906 C.2 1 noname 0.0566 17 N3 -2.0932 -2.8523 1.3745 N.2 1 noname -0.2370 18 N4 -0.2259 -3.9779 0.6751 N.3 1 noname -0.0557 19 N5 -4.1515 -2.1450 1.9906 N.3 1 noname -0.0853 20 C14 0.3541 -4.3636 -0.5966 C.3 1 noname 0.0170 21 C15 -0.2948 -4.9519 1.7700 C.3 1 noname 0.0063 22 C16 -4.4480 -1.9685 3.3986 C.3 1 noname 0.0365 23 C17 -5.0603 -2.8242 1.0978 C.3 1 noname 0.0284 24 C18 0.0380 -5.8233 -1.0551 C.3 1 noname -0.0370 25 C19 1.8737 -4.1484 -0.6345 C.3 1 noname -0.0399 26 C20 -1.1190 -6.1984 1.3491 C.3 1 noname -0.0398 27 C21 -5.3145 -3.1342 3.9882 C.3 1 noname 0.0625 28 C22 -5.1753 -0.6382 3.6038 C.3 1 noname -0.0469 29 C23 -5.4024 -4.2250 1.6684 C.3 1 noname 0.0599 30 C24 -0.8366 -6.7021 -0.0995 C.3 1 noname -0.0506 31 C25 2.1852 -2.6686 -0.4019 C.3 1 noname -0.0639 32 O1 -5.3602 -4.3217 3.1224 O.3 1 noname -0.3783 33 H1 0.7815 4.1367 -3.2820 H 1 noname 0.0638 34 H2 -1.6387 6.5886 -0.5533 H 1 noname 0.0638 35 H3 -0.0120 2.0539 -2.1150 H 1 noname 0.0630 36 H4 -2.4199 4.5057 0.6233 H 1 noname 0.0630 37 H5 -3.7265 2.6273 0.5502 H 1 noname 0.0645 38 H6 -4.4428 0.4749 1.5057 H 1 noname 0.0632 39 H7 -0.1629 -3.6513 -1.2396 H 1 noname 0.0472 40 H8 0.7322 -5.2785 1.9337 H 1 noname 0.0435 41 H9 -0.8418 -4.4523 2.5695 H 1 noname 0.0435 42 H10 -3.4625 -1.9594 3.8645 H 1 noname 0.0492 43 H11 -5.9725 -2.2276 1.1020 H 1 noname 0.0459 44 H12 -4.5057 -2.9655 0.1702 H 1 noname 0.0459 45 H13 -0.5558 -5.7125 -1.9624 H 1 noname 0.0282 46 H14 1.0058 -6.3232 -1.0949 H 1 noname 0.0282 47 H15 2.2910 -4.6936 0.2121 H 1 noname 0.0280 48 H16 2.2005 -4.3821 -1.6478 H 1 noname 0.0280 49 H17 -0.7944 -7.0015 2.0107 H 1 noname 0.0280 50 H18 -2.1603 -5.8762 1.3531 H 1 noname 0.0280 51 H19 -4.8197 -3.4738 4.8981 H 1 noname 0.0582 52 H20 -6.3447 -2.7804 4.0277 H 1 noname 0.0582 53 H21 -5.2820 -0.4432 4.6709 H 1 noname 0.0247 54 H22 -4.6003 0.1651 3.1433 H 1 noname 0.0247 55 H23 -6.1620 -0.6888 3.1433 H 1 noname 0.0247 56 H24 -6.4436 -4.4233 1.4140 H 1 noname 0.0580 57 H25 -4.6197 -4.9034 1.3290 H 1 noname 0.0580 58 H26 -1.8172 -6.7368 -0.5741 H 1 noname 0.0267 59 H27 -0.2638 -7.6196 0.0357 H 1 noname 0.0267 60 H28 2.2270 -2.4702 0.6691 H 1 noname 0.0231 61 H29 3.1462 -2.4241 -0.8545 H 1 noname 0.0231 62 H30 1.4044 -2.0574 -0.8545 H 1 noname 0.0231 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 25 31 1 34 26 30 1 35 27 32 1 36 29 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 10 37 1 42 12 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 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 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 @SUBSTRUCTURE 1 noname 1