@MOLECULE DB00878 64 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0025 -1.7442 1.0857 Cl 1 noname -0.0904 2 C1 0.5987 -0.1819 0.8632 C.2 1 noname -0.0351 3 C2 1.4079 0.1041 -0.2301 C.2 1 noname -0.0267 4 C3 0.2807 0.8195 1.7733 C.2 1 noname -0.0267 5 C4 1.8991 1.3914 -0.4135 C.2 1 noname -0.0458 6 C5 0.7719 2.1068 1.5900 C.2 1 noname -0.0458 7 C6 1.5811 2.3928 0.4966 C.2 1 noname -0.0247 8 N1 2.0547 3.6338 0.3199 N.3 1 noname -0.0102 9 C7 1.2088 4.3251 -0.4030 C.2 1 noname -0.0854 10 N2 0.1311 3.7830 -0.8157 N.2 1 noname -0.2634 11 N3 1.4701 5.5736 -0.7018 N.3 1 noname 0.0020 12 C8 0.4940 6.0628 -1.4257 C.2 1 noname -0.1085 13 N4 -0.5055 5.3306 -1.7265 N.2 1 noname -0.2673 14 N5 0.5449 7.3044 -1.8404 N.3 1 noname -0.1194 15 C9 -0.6104 7.5957 -2.5945 C.3 1 noname 0.0023 16 C10 -0.5510 9.0458 -3.0789 C.3 1 noname -0.0402 17 C11 -1.8046 9.3619 -3.8971 C.3 1 noname -0.0520 18 C12 -1.7452 10.8120 -4.3815 C.3 1 noname -0.0520 19 C13 -2.9988 11.1281 -5.1998 C.3 1 noname -0.0402 20 C14 -2.9395 12.5781 -5.6842 C.3 1 noname 0.0023 21 N6 -4.0947 12.8695 -6.4382 N.3 1 noname -0.1194 22 C15 -4.0439 14.1110 -6.8530 C.2 1 noname -0.1085 23 N7 -3.0444 14.8432 -6.5521 N.2 1 noname -0.2673 24 N8 -5.0199 14.6003 -7.5769 N.3 1 noname 0.0020 25 C16 -4.7586 15.8487 -7.8757 C.2 1 noname -0.0854 26 N9 -3.6810 16.3909 -7.4630 N.2 1 noname -0.2634 27 N10 -5.6046 16.5401 -8.5985 N.3 1 noname -0.0102 28 C17 -5.1310 17.7811 -8.7753 C.2 1 noname -0.0247 29 C18 -5.8603 18.7044 -9.5153 C.2 1 noname -0.0458 30 C19 -3.9105 18.1450 -8.2185 C.2 1 noname -0.0458 31 C20 -5.3691 19.9917 -9.6986 C.2 1 noname -0.0267 32 C21 -3.4193 19.4323 -8.4019 C.2 1 noname -0.0267 33 C22 -4.1485 20.3557 -9.1419 C.2 1 noname -0.0351 34 Cl2 -3.5523 21.9181 -9.3644 Cl 1 noname -0.0904 35 H1 1.6572 -0.6812 -0.9438 H 1 noname 0.0638 36 H2 -0.3539 0.5953 2.6307 H 1 noname 0.0638 37 H3 2.5337 1.6156 -1.2709 H 1 noname 0.0639 38 H4 0.5225 2.8921 2.3036 H 1 noname 0.0639 39 H5 2.9256 3.9966 0.6803 H 1 noname 0.1367 40 H6 -0.4288 3.5013 -0.0237 H 1 noname 0.1898 41 H7 2.2963 6.0804 -0.4180 H 1 noname 0.1393 42 H8 -0.9507 5.0045 -0.8806 H 1 noname 0.1898 43 H9 1.3195 7.9147 -1.6225 H 1 noname 0.1306 44 H10 -0.5578 6.9437 -3.4664 H 1 noname 0.0432 45 H11 -1.4417 7.5048 -1.8954 H 1 noname 0.0432 46 H12 -0.5880 9.6761 -2.1904 H 1 noname 0.0279 47 H13 0.2960 9.1151 -3.7615 H 1 noname 0.0279 48 H14 -1.7677 8.7315 -4.7856 H 1 noname 0.0267 49 H15 -2.6516 9.2926 -3.2146 H 1 noname 0.0267 50 H16 -1.7822 11.4423 -3.4931 H 1 noname 0.0267 51 H17 -0.8982 10.8812 -5.0641 H 1 noname 0.0267 52 H18 -2.9619 10.4977 -6.0882 H 1 noname 0.0279 53 H19 -3.8458 11.0588 -4.5172 H 1 noname 0.0279 54 H20 -2.9921 13.2301 -4.8122 H 1 noname 0.0432 55 H21 -2.1081 12.6690 -6.3833 H 1 noname 0.0432 56 H22 -4.8694 12.2591 -6.6561 H 1 noname 0.1306 57 H23 -2.9617 14.9038 -5.5473 H 1 noname 0.1898 58 H24 -5.8461 14.0934 -7.8607 H 1 noname 0.1393 59 H25 -3.6718 16.3955 -6.4530 H 1 noname 0.1898 60 H26 -6.4755 16.1773 -8.9590 H 1 noname 0.1367 61 H27 -6.8174 18.4190 -9.9519 H 1 noname 0.0639 62 H28 -3.3386 17.4210 -7.6382 H 1 noname 0.0639 63 H29 -5.9409 20.7158 -10.2790 H 1 noname 0.0638 64 H30 -2.4622 19.7178 -7.9653 H 1 noname 0.0638 @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 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 27 28 1 29 28 29 2 30 28 30 1 31 29 31 1 32 30 32 2 33 31 33 2 34 32 33 1 35 33 34 1 36 3 35 1 37 4 36 1 38 5 37 1 39 6 38 1 40 8 39 1 41 10 40 1 42 11 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 15 45 1 47 16 46 1 48 16 47 1 49 17 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 20 55 1 57 21 56 1 58 23 57 1 59 24 58 1 60 26 59 1 61 27 60 1 62 29 61 1 63 30 62 1 64 31 63 1 65 32 64 1 @SUBSTRUCTURE 1 noname 1