@MOLECULE 112500541 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6282 2.9336 1.7483 Cl 1 noname -0.0856 2 N1 1.2155 -2.1043 -1.8051 N.3 1 noname -0.3051 3 C1 -0.8008 -1.4581 -0.0217 C.3 1 noname 0.0299 4 C2 0.0692 -1.8697 1.2081 C.3 1 noname -0.0420 5 C3 -1.4797 -2.8860 0.0223 C.3 1 noname -0.0420 6 C4 0.0769 -1.1542 -1.3452 C.3 1 noname 0.0227 7 C5 -0.5571 -3.2862 1.2111 C.3 1 noname -0.0515 8 C6 -1.7538 -0.3536 0.4400 C.2 1 noname -0.0487 9 C7 -0.9011 -0.7503 -2.5404 C.3 1 noname 0.0153 10 C8 -1.5592 1.0132 0.0783 C.2 1 noname -0.0488 11 C9 -2.8594 -0.6068 1.3000 C.2 1 noname -0.0488 12 C10 -0.2298 -0.1229 -3.7189 C.2 1 noname -0.0567 13 C11 2.5683 -1.5093 -2.0372 C.3 1 noname -0.0133 14 C12 1.4120 -3.4859 -1.2753 C.3 1 noname -0.0133 15 C13 -2.4621 2.0178 0.4526 C.2 1 noname -0.0268 16 C14 -3.7638 0.3901 1.6961 C.2 1 noname -0.0268 17 C15 -0.3179 1.2569 -4.0473 C.2 1 noname -0.0632 18 C16 0.5811 -0.9488 -4.5192 C.2 1 noname -0.0632 19 C17 -3.5633 1.7095 1.2682 C.2 1 noname -0.0172 20 C18 0.4586 1.7852 -5.1009 C.2 1 noname -0.0629 21 C19 1.4581 -0.4058 -5.4614 C.2 1 noname -0.0629 22 C20 1.3803 0.9601 -5.7746 C.2 1 noname -0.0680 23 H1 -2.5281 -3.0030 0.3060 H 1 noname 0.0276 24 H2 -1.4240 -3.3970 -0.9284 H 1 noname 0.0276 25 H3 -0.1206 -1.3516 2.1515 H 1 noname 0.0276 26 H4 1.1400 -1.8204 1.0214 H 1 noname 0.0276 27 H5 0.5928 -0.2217 -1.1094 H 1 noname 0.0479 28 H6 -1.1182 -3.4967 2.1306 H 1 noname 0.0267 29 H7 0.1825 -4.0641 1.0205 H 1 noname 0.0267 30 H8 -1.7043 -0.0577 -2.2539 H 1 noname 0.0332 31 H9 -1.4507 -1.6308 -2.8737 H 1 noname 0.0332 32 H10 -0.7666 1.3142 -0.4813 H 1 noname 0.0626 33 H11 -3.0532 -1.5251 1.6931 H 1 noname 0.0626 34 H12 2.2786 -4.0985 -1.6223 H 1 noname 0.0394 35 H13 0.5240 -4.0769 -1.4356 H 1 noname 0.0394 36 H14 1.5260 -3.3822 -0.1963 H 1 noname 0.0394 37 H15 3.2594 -2.2906 -2.3536 H 1 noname 0.0394 38 H16 2.5017 -0.7469 -2.8133 H 1 noname 0.0394 39 H17 2.9296 -1.0569 -1.1136 H 1 noname 0.0394 40 H18 -2.3113 2.9779 0.1268 H 1 noname 0.0638 41 H19 -4.5530 0.1353 2.3042 H 1 noname 0.0638 42 H20 -0.9360 1.8864 -3.5258 H 1 noname 0.0625 43 H21 0.5751 -1.9595 -4.3808 H 1 noname 0.0625 44 H22 0.3704 2.7661 -5.3675 H 1 noname 0.0622 45 H23 2.1511 -1.0096 -5.9032 H 1 noname 0.0622 46 H24 1.9922 1.3453 -6.4916 H 1 noname 0.0622 @BOND 1 1 19 1 2 2 6 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 5 1 7 3 6 1 8 3 8 1 9 4 7 1 10 4 25 1 11 4 26 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 9 1 16 6 27 1 17 7 28 1 18 7 29 1 19 8 10 2 20 8 11 1 21 9 12 1 22 9 30 1 23 9 31 1 24 10 15 1 25 10 32 1 26 11 16 2 27 11 33 1 28 12 17 2 29 12 18 1 30 13 37 1 31 13 38 1 32 13 39 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 19 2 37 15 40 1 38 16 19 1 39 16 41 1 40 17 20 1 41 17 42 1 42 18 21 2 43 18 43 1 44 20 22 2 45 20 44 1 46 21 22 1 47 21 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1