@MOLECULE 116128 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7194 0.7945 -1.2885 Cl 1 noname -0.0687 2 C1 1.3852 0.9401 -0.2664 C.2 1 noname 0.0472 3 C2 1.1890 2.1024 0.5405 C.2 1 noname 0.0742 4 C3 0.4087 -0.0891 -0.1718 C.2 1 noname 0.0075 5 C4 0.1059 2.2824 1.4507 C.2 1 noname 0.0750 6 C5 2.0857 3.2510 0.3948 C.2 1 noname 0.0414 7 C6 -0.7181 0.0459 0.7092 C.2 1 noname 0.0074 8 F1 0.0037 3.3533 2.1822 F 1 noname -0.1557 9 C7 -0.8550 1.2414 1.5226 C.2 1 noname 0.0318 10 O1 3.0199 3.4623 1.1980 O.2 1 noname -0.2894 11 N1 1.8257 4.1556 -0.7623 N.3 1 noname -0.0618 12 C8 -1.7224 -0.9948 0.8129 C.2 1 noname 0.0477 13 C9 2.6459 5.3844 -0.5860 C.3 1 noname 0.0190 14 C10 0.4071 4.3389 -1.2564 C.3 1 noname 0.0190 15 N2 -2.9734 -0.5505 1.1728 N.2 1 noname -0.2217 16 C11 -1.5286 -2.4095 0.6071 C.2 1 noname 0.0411 17 C12 1.9191 6.4396 0.2860 C.3 1 noname 0.0121 18 C13 -0.2885 5.6691 -0.8703 C.3 1 noname 0.0121 19 C14 -4.0504 -1.3586 1.3846 C.2 1 noname 0.0455 20 C15 -0.4255 -3.0512 0.2543 C.1 1 noname -0.0100 21 C16 -2.6516 -3.2252 0.8343 C.2 1 noname 0.0371 22 N3 0.3997 6.3913 0.2441 N.3 1 noname -0.2932 23 N4 -3.8492 -2.6966 1.2106 N.2 1 noname -0.2304 24 C17 0.5593 -3.6704 -0.0658 C.1 1 noname -0.0269 25 C18 -2.5311 -4.6701 0.6629 C.3 1 noname 0.0467 26 C19 -0.3191 7.6900 0.3972 C.3 1 noname 0.0566 27 C20 1.6549 -4.3373 -0.4187 C.2 1 noname -0.0258 28 C21 -2.8562 -5.3693 1.9844 C.3 1 noname -0.0597 29 C22 0.0869 8.5677 1.5797 C.3 1 noname 0.0646 30 C23 0.1370 8.8729 -0.4694 C.3 1 noname 0.0646 31 C24 2.8324 -3.6237 -0.8039 C.2 1 noname 0.0129 32 C25 1.6876 -5.7718 -0.4214 C.2 1 noname -0.0243 33 O2 0.7368 9.4770 0.6811 O.3 1 noname -0.3778 34 N5 3.9427 -4.3653 -1.1595 N.2 1 noname -0.2633 35 C26 2.8456 -6.5167 -0.7925 C.2 1 noname -0.0315 36 C27 3.9823 -5.7461 -1.1648 C.2 1 noname 0.0173 37 N6 5.1110 -6.3708 -1.5271 N.3 1 noname -0.1209 38 H1 0.5246 -0.9872 -0.7785 H 1 noname 0.0645 39 H2 -1.6983 1.3601 2.2028 H 1 noname 0.0660 40 H3 3.5306 5.0682 -0.0333 H 1 noname 0.0449 41 H4 2.7502 5.8115 -1.5834 H 1 noname 0.0449 42 H5 0.4902 4.3523 -2.3431 H 1 noname 0.0449 43 H6 -0.1635 3.5519 -0.7631 H 1 noname 0.0449 44 H7 2.1820 6.2053 1.3175 H 1 noname 0.0444 45 H8 2.1838 7.4086 -0.1373 H 1 noname 0.0444 46 H9 -0.2049 6.3277 -1.7348 H 1 noname 0.0444 47 H10 -1.2711 5.4057 -0.4789 H 1 noname 0.0444 48 H11 -5.0203 -0.9566 1.6774 H 1 noname 0.1061 49 H12 -3.3000 -4.9518 -0.0565 H 1 noname 0.0329 50 H13 -1.4809 -4.8590 0.4402 H 1 noname 0.0329 51 H14 -1.2969 7.2189 0.2965 H 1 noname 0.0515 52 H15 -2.8212 -6.4494 1.8421 H 1 noname 0.0234 53 H16 -2.1253 -5.0783 2.7388 H 1 noname 0.0234 54 H17 -3.8537 -5.0783 2.3136 H 1 noname 0.0234 55 H18 -0.7797 9.0479 2.0342 H 1 noname 0.0583 56 H19 0.8266 8.0712 2.2076 H 1 noname 0.0583 57 H20 0.9091 8.5742 -1.1784 H 1 noname 0.0583 58 H21 -0.7096 9.4715 -0.8057 H 1 noname 0.0583 59 H22 2.8828 -2.5351 -0.8260 H 1 noname 0.0853 60 H23 0.7925 -6.3205 -0.1284 H 1 noname 0.0637 61 H24 2.8608 -7.6066 -0.7915 H 1 noname 0.0656 62 H25 5.1129 -7.3715 -1.6636 H 1 noname 0.1257 63 H26 5.9600 -5.8409 -1.6636 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 35 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1