@MOLECULE DB06869 68 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.9560 13.4487 4.7256 Cl 1 noname -0.0872 2 C1 6.0564 11.8474 5.2468 C.2 1 noname -0.0216 3 C2 6.7834 10.8742 4.4852 C.2 1 noname -0.0079 4 C3 5.4177 11.4324 6.4582 C.2 1 noname -0.0159 5 C4 6.8357 9.5321 4.9717 C.2 1 noname -0.0064 6 C5 5.4771 10.0871 6.9448 C.2 1 noname -0.0164 7 C6 6.2020 9.1146 6.1884 C.2 1 noname 0.0135 8 C7 7.5240 8.5132 4.1938 C.3 1 noname 0.0305 9 O1 6.2878 7.8347 6.6090 O.3 1 noname -0.2664 10 N1 6.5502 8.0270 3.2245 N.3 1 noname -0.0714 11 C8 7.4305 7.6847 7.4386 C.3 1 noname 0.1268 12 C9 7.0736 6.7662 2.7466 C.2 1 noname 0.0474 13 C10 7.5233 6.3005 7.8935 C.2 1 noname 0.0505 14 O2 7.9057 6.0441 3.3372 O.2 1 noname -0.2904 15 C11 6.4230 6.4695 1.3782 C.3 1 noname 0.0907 16 O3 8.5309 5.6163 7.6121 O.2 1 noname -0.2877 17 N2 6.5284 5.7635 8.6128 N.3 1 noname -0.0720 18 N3 7.0430 5.4687 0.5194 N.3 1 noname -0.0561 19 C12 5.0846 5.7395 1.5020 C.3 1 noname -0.0274 20 C13 6.6180 4.4267 9.0522 C.3 1 noname -0.0001 21 C14 8.4177 4.9913 0.6962 C.2 1 noname 0.0540 22 C15 6.1919 5.1833 -0.6303 C.3 1 noname 0.0067 23 C16 4.8385 5.1643 0.0912 C.3 1 noname -0.0379 24 C17 5.3607 4.0653 9.8456 C.3 1 noname -0.0522 25 O4 9.2686 5.7263 1.2424 O.2 1 noname -0.2885 26 C18 8.8145 3.5844 0.2094 C.3 1 noname 0.0820 27 N4 7.8888 2.6075 0.8366 N.3 1 noname -0.3201 28 C19 10.3331 3.4255 0.5451 C.3 1 noname -0.0176 29 C20 10.8200 1.9523 0.2975 C.3 1 noname -0.0485 30 C21 11.2529 4.4969 -0.1639 C.3 1 noname -0.0485 31 C22 12.1929 1.6926 -0.4155 C.3 1 noname -0.0529 32 C23 11.7877 4.1154 -1.5621 C.3 1 noname -0.0529 33 C24 12.5448 2.7502 -1.5154 C.3 1 noname -0.0533 34 H1 7.2850 11.1485 3.5571 H 1 noname 0.0642 35 H2 4.8624 12.1724 7.0346 H 1 noname 0.0639 36 H3 4.9798 9.8084 7.8738 H 1 noname 0.0650 37 H4 8.3219 9.0070 3.6392 H 1 noname 0.0484 38 H5 7.7578 7.6885 4.8672 H 1 noname 0.0484 39 H6 5.6891 8.4726 2.9418 H 1 noname 0.1314 40 H7 8.2961 7.8753 6.8042 H 1 noname 0.0670 41 H8 7.2529 8.3030 8.3185 H 1 noname 0.0670 42 H9 6.4701 7.4656 0.9382 H 1 noname 0.0568 43 H10 5.7325 6.3504 8.8182 H 1 noname 0.1310 44 H11 5.2236 4.9038 2.1879 H 1 noname 0.0288 45 H12 4.3156 6.4859 1.7012 H 1 noname 0.0288 46 H13 6.6312 3.8247 8.1436 H 1 noname 0.0430 47 H14 7.4683 4.4034 9.7337 H 1 noname 0.0430 48 H15 6.2348 6.0346 -1.3096 H 1 noname 0.0436 49 H16 6.4290 4.1834 -0.9939 H 1 noname 0.0436 50 H17 4.5485 4.1202 0.2090 H 1 noname 0.0280 51 H18 4.1811 5.8566 -0.4348 H 1 noname 0.0280 52 H19 5.5744 4.1267 10.9127 H 1 noname 0.0243 53 H20 4.5602 4.7612 9.5947 H 1 noname 0.0243 54 H21 5.0520 3.0505 9.5947 H 1 noname 0.0243 55 H22 8.6710 3.3859 -0.8527 H 1 noname 0.0562 56 H23 6.9390 2.8769 1.0499 H 1 noname 0.1191 57 H24 8.2088 1.6736 1.0499 H 1 noname 0.1191 58 H25 10.4253 3.6260 1.6125 H 1 noname 0.0323 59 H26 10.9486 1.5350 1.2962 H 1 noname 0.0270 60 H27 10.0775 1.5286 -0.3788 H 1 noname 0.0270 61 H28 10.6182 5.3664 -0.3346 H 1 noname 0.0270 62 H29 12.1416 4.5851 0.4611 H 1 noname 0.0270 63 H30 12.9549 1.8019 0.3562 H 1 noname 0.0267 64 H31 12.0812 0.7440 -0.9407 H 1 noname 0.0267 65 H32 10.9120 3.9658 -2.1938 H 1 noname 0.0267 66 H33 12.5257 4.8734 -1.8243 H 1 noname 0.0267 67 H34 13.5805 3.0219 -1.3113 H 1 noname 0.0266 68 H35 12.2841 2.2637 -2.4553 H 1 noname 0.0266 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 2 15 15 12 1 16 13 16 2 17 13 17 1 18 15 18 1 19 15 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 21 25 2 26 21 26 1 27 22 23 1 28 26 27 1 29 26 28 1 30 28 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 33 1 36 3 34 1 37 4 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 15 42 1 45 17 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 32 65 1 68 32 66 1 69 33 67 1 70 33 68 1 @SUBSTRUCTURE 1 noname 1