@MOLECULE DB01393 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8844 -2.1367 -0.3506 Cl 1 noname -0.0808 2 C1 1.1634 -0.4743 -0.4175 C.2 1 noname 0.0024 3 C2 1.6195 0.1998 0.7093 C.2 1 noname -0.0130 4 C3 0.9370 0.2214 -1.5994 C.2 1 noname -0.0130 5 C4 1.8493 1.5696 0.6542 C.2 1 noname -0.0077 6 C5 1.1668 1.5912 -1.6545 C.2 1 noname -0.0077 7 C6 1.6230 2.2652 -0.5277 C.2 1 noname -0.0083 8 C7 1.8528 3.6350 -0.5828 C.2 1 noname 0.0110 9 O1 2.2016 4.1674 -1.6586 O.2 1 noname -0.2964 10 N1 1.7003 4.3848 0.5173 N.3 1 noname -0.0778 11 C8 1.9334 5.7742 0.4614 C.3 1 noname 0.0070 12 C9 1.6906 6.3880 1.8416 C.3 1 noname -0.0148 13 C10 1.9320 7.8268 1.7837 C.2 1 noname -0.0641 14 C11 1.7738 8.6045 2.9249 C.2 1 noname -0.0466 15 C12 2.3199 8.4188 0.5875 C.2 1 noname -0.0466 16 C13 2.0036 9.9743 2.8698 C.2 1 noname -0.0277 17 C14 2.5497 9.7886 0.5323 C.2 1 noname -0.0277 18 C15 2.3916 10.5663 1.6735 C.2 1 noname 0.0009 19 O2 2.6148 11.8967 1.6200 O.3 1 noname -0.2636 20 C16 1.4080 12.5660 1.2849 C.3 1 noname 0.1542 21 C17 1.6494 14.0047 1.2270 C.2 1 noname 0.1517 22 C18 0.9148 12.0763 -0.0781 C.3 1 noname -0.0258 23 C19 0.3481 12.2690 2.3476 C.3 1 noname -0.0258 24 O3 1.0206 14.7749 1.9845 O.2 1 noname -0.2440 25 O4 2.5517 14.5032 0.3553 O.3 1 noname -0.2096 26 H1 1.7970 -0.3457 1.6361 H 1 noname 0.0638 27 H2 0.5793 -0.3072 -2.4830 H 1 noname 0.0638 28 H3 2.2070 2.0982 1.5378 H 1 noname 0.0631 29 H4 0.9893 2.1367 -2.5813 H 1 noname 0.0631 30 H5 1.4174 3.9153 1.3656 H 1 noname 0.1313 31 H6 2.9920 5.8798 0.2240 H 1 noname 0.0436 32 H7 1.1800 6.1659 -0.2220 H 1 noname 0.0436 33 H8 0.6318 6.2708 2.0724 H 1 noname 0.0329 34 H9 2.4438 5.9847 2.5184 H 1 noname 0.0329 35 H10 1.4696 8.1402 3.8630 H 1 noname 0.0626 36 H11 2.4439 7.8090 -0.3074 H 1 noname 0.0626 37 H12 1.8796 10.5841 3.7647 H 1 noname 0.0650 38 H13 2.8539 10.2529 -0.4058 H 1 noname 0.0650 39 H14 0.9096 10.9864 -0.0926 H 1 noname 0.0265 40 H15 -0.0951 12.4469 -0.2536 H 1 noname 0.0265 41 H16 1.5786 12.4469 -0.8593 H 1 noname 0.0265 42 H17 0.7837 12.3911 3.3393 H 1 noname 0.0265 43 H18 -0.4873 12.9592 2.2303 H 1 noname 0.0265 44 H19 -0.0071 11.2452 2.2303 H 1 noname 0.0265 45 H20 3.2771 14.9040 0.8398 H 1 noname 0.2214 @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 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 6 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 25 45 1 @SUBSTRUCTURE 1 noname 1