@MOLECULE 76964096 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1515 3.8036 -0.4372 Cl 1 noname -0.0813 2 N1 1.7659 4.7618 -0.1969 N.3 1 noname -0.0392 3 N2 1.3168 6.3549 1.2822 N.2 1 noname -0.2415 4 C1 1.8121 3.4528 -0.8707 C.3 1 noname 0.0124 5 C2 1.8010 2.3766 0.2121 C.2 1 noname -0.0426 6 C3 0.8709 3.3068 -2.1064 C.2 1 noname -0.0113 7 C4 3.0212 2.1822 0.9506 C.2 1 noname -0.0486 8 C5 0.5717 1.7534 0.6296 C.2 1 noname -0.0486 9 C6 1.7798 0.7339 2.5786 C.2 1 noname -0.0431 10 C7 -0.5025 3.4599 -1.9560 C.2 1 noname -0.0076 11 C8 1.4056 3.0237 -3.3578 C.2 1 noname -0.0454 12 C9 2.9957 1.3787 2.1193 C.2 1 noname -0.0444 13 C10 0.5725 0.9546 1.7965 C.2 1 noname -0.0444 14 C11 2.6244 5.7904 -0.3909 C.2 1 noname -0.0685 15 C12 0.9520 5.1535 0.8277 C.2 1 noname -0.0460 16 C13 1.7598 -0.1497 3.7510 C.2 1 noname -0.0409 17 C14 -1.3410 3.3299 -3.0569 C.2 1 noname -0.0256 18 C15 0.5671 2.8936 -4.4587 C.2 1 noname -0.0561 19 C16 2.3430 6.7857 0.5365 C.2 1 noname 0.0088 20 C17 -0.8063 3.0468 -4.3083 C.2 1 noname -0.0565 21 C18 0.5432 -0.8414 4.1646 C.2 1 noname -0.0478 22 C19 2.9514 -0.4311 4.5412 C.2 1 noname -0.0478 23 C20 0.4938 -1.7482 5.2651 C.2 1 noname -0.0576 24 C21 2.9465 -1.3346 5.6547 C.2 1 noname -0.0576 25 C22 1.7081 -1.9685 5.9865 C.2 1 noname -0.0607 26 H1 2.7576 3.3607 -1.4265 H 1 noname 0.0612 27 H2 3.8903 2.6155 0.6386 H 1 noname 0.0626 28 H3 -0.2853 1.8859 0.0926 H 1 noname 0.0626 29 H4 2.4134 2.9113 -3.4682 H 1 noname 0.0626 30 H5 3.8563 1.2506 2.6516 H 1 noname 0.0629 31 H6 -0.2993 0.5201 2.0992 H 1 noname 0.0629 32 H7 3.3564 5.8284 -1.1003 H 1 noname 0.0808 33 H8 0.1742 4.6049 1.1945 H 1 noname 0.1015 34 H9 -2.3488 3.4422 -2.9465 H 1 noname 0.0638 35 H10 0.9595 2.6859 -5.3770 H 1 noname 0.0622 36 H11 2.8275 7.6781 0.6320 H 1 noname 0.0853 37 H12 -1.4216 2.9513 -5.1161 H 1 noname 0.0623 38 H13 -0.3146 -0.6679 3.6408 H 1 noname 0.0629 39 H14 3.8246 0.0336 4.2922 H 1 noname 0.0629 40 H15 -0.3721 -2.2198 5.5262 H 1 noname 0.0622 41 H16 3.7949 -1.5185 6.1903 H 1 noname 0.0622 42 H17 1.6904 -2.6109 6.7787 H 1 noname 0.0622 @BOND 1 1 10 1 2 4 2 1 3 2 14 1 4 2 15 1 5 3 15 2 6 3 19 1 7 4 5 1 8 4 6 1 9 4 26 1 10 5 7 2 11 5 8 1 12 6 10 1 13 6 11 2 14 7 12 1 15 7 27 1 16 8 13 2 17 8 28 1 18 9 12 2 19 9 13 1 20 9 16 1 21 10 17 2 22 11 18 1 23 11 29 1 24 12 30 1 25 13 31 1 26 14 19 2 27 14 32 1 28 15 33 1 29 16 21 2 30 16 22 1 31 17 20 1 32 17 34 1 33 18 20 2 34 18 35 1 35 19 36 1 36 20 37 1 37 21 23 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 25 2 42 23 40 1 43 24 25 1 44 24 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1