@MOLECULE 50349626 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 9.4376 -21.6469 -3.7548 O.2 1 noname -0.2544 2 C1 10.2437 -21.3656 -2.8418 C.2 1 noname 0.1202 3 N1 10.9523 -22.4058 -2.1726 N.3 1 noname -0.1234 4 N2 10.4511 -20.0169 -2.4746 N.3 1 noname -0.1232 5 C2 10.3965 -23.6454 -2.0685 C.2 1 noname -0.0020 6 C3 9.5831 -19.0335 -2.8252 C.2 1 noname -0.0049 7 C4 9.0589 -23.7946 -1.5555 C.2 1 noname -0.0215 8 C5 11.1751 -24.7505 -2.5385 C.2 1 noname -0.0215 9 C6 10.2117 -17.8697 -3.3754 C.2 1 noname -0.0197 10 C7 8.1683 -19.1518 -2.6216 C.2 1 noname -0.0197 11 C8 8.4813 -25.0728 -1.5549 C.2 1 noname -0.0104 12 C9 10.5814 -26.0470 -2.5276 C.2 1 noname -0.0104 13 C10 9.3999 -16.7516 -3.6843 C.2 1 noname -0.0094 14 C11 7.3439 -18.0344 -2.9046 C.2 1 noname -0.0094 15 C12 9.2402 -26.1987 -2.0391 C.2 1 noname -0.0177 16 C13 7.9886 -16.8581 -3.3826 C.2 1 noname -0.0108 17 C14 8.6260 -27.4781 -1.9674 C.2 1 noname 0.0922 18 C15 7.0652 -15.7226 -3.4097 C.2 1 noname 0.0145 19 N3 9.2675 -28.6409 -2.2787 N.2 1 noname -0.2020 20 N4 7.3449 -27.5930 -1.5302 N.2 1 noname -0.2206 21 O2 5.8595 -15.8659 -3.7065 O.2 1 noname -0.2950 22 N5 7.6233 -14.4066 -3.0715 N.3 1 noname -0.0662 23 C16 8.6449 -29.8375 -2.1547 C.2 1 noname 0.1326 24 C17 6.6963 -28.7594 -1.3601 C.2 1 noname 0.1090 25 C18 6.6664 -13.3192 -3.3750 C.3 1 noname 0.0189 26 C19 8.5584 -14.1033 -1.9195 C.3 1 noname 0.0189 27 O3 9.2906 -30.9846 -2.5078 O.3 1 noname -0.1984 28 N6 7.3667 -29.8995 -1.6854 N.2 1 noname -0.1888 29 N7 5.4233 -28.7153 -0.8702 N.3 1 noname -0.0525 30 C20 7.5920 -12.3988 -4.1844 C.3 1 noname 0.0113 31 C21 9.5692 -13.1226 -2.5551 C.3 1 noname 0.0113 32 C22 9.1638 -31.2144 -3.9205 C.3 1 noname 0.1141 33 C23 4.3479 -29.3444 -1.6141 C.3 1 noname 0.0296 34 C24 5.1583 -27.8850 0.2974 C.3 1 noname 0.0296 35 N8 8.9443 -12.1684 -3.5541 N.3 1 noname -0.3037 36 C25 9.7241 -32.5573 -4.3576 C.3 1 noname 0.0760 37 C26 7.8189 -31.7720 -4.3853 C.3 1 noname 0.0760 38 C27 3.1146 -28.3865 -1.7328 C.3 1 noname 0.0600 39 C28 4.0524 -26.8348 -0.0452 C.3 1 noname 0.0600 40 C29 9.9187 -11.8459 -4.5952 C.3 1 noname -0.0132 41 O4 8.4119 -33.0408 -4.6647 O.3 1 noname -0.3757 42 O5 3.4773 -27.0195 -1.3760 O.3 1 noname -0.3786 43 H1 11.8650 -22.2618 -1.7647 H 1 noname 0.1385 44 H2 11.2595 -19.7424 -1.9350 H 1 noname 0.1385 45 H3 8.4891 -22.9485 -1.1713 H 1 noname 0.0639 46 H4 12.1950 -24.6082 -2.8960 H 1 noname 0.0639 47 H5 11.2862 -17.8354 -3.5553 H 1 noname 0.0639 48 H6 7.7257 -20.0786 -2.2566 H 1 noname 0.0639 49 H7 7.4625 -25.1888 -1.1854 H 1 noname 0.0630 50 H8 11.1440 -26.9087 -2.8870 H 1 noname 0.0630 51 H9 9.8373 -15.8581 -4.1298 H 1 noname 0.0631 52 H10 6.2642 -18.0777 -2.7612 H 1 noname 0.0631 53 H11 5.8893 -13.7167 -4.0279 H 1 noname 0.0449 54 H12 6.3947 -12.8288 -2.4403 H 1 noname 0.0449 55 H13 7.9902 -13.5693 -1.1579 H 1 noname 0.0449 56 H14 9.0836 -15.0233 -1.6626 H 1 noname 0.0449 57 H15 7.7936 -12.9207 -5.1198 H 1 noname 0.0443 58 H16 7.1088 -11.4219 -4.1985 H 1 noname 0.0443 59 H17 9.9371 -12.4951 -1.7433 H 1 noname 0.0443 60 H18 10.2653 -13.7327 -3.1307 H 1 noname 0.0443 61 H19 9.5479 -30.2389 -4.2188 H 1 noname 0.0658 62 H20 4.7482 -29.4981 -2.6162 H 1 noname 0.0459 63 H21 4.0480 -30.2005 -1.0098 H 1 noname 0.0459 64 H22 4.7566 -28.5619 1.0514 H 1 noname 0.0459 65 H23 6.0861 -27.3456 0.4882 H 1 noname 0.0459 66 H24 10.3058 -32.4605 -5.2743 H 1 noname 0.0594 67 H25 10.1312 -33.1078 -3.5094 H 1 noname 0.0594 68 H26 7.1216 -31.8667 -3.5529 H 1 noname 0.0594 69 H27 7.4970 -31.3032 -5.3153 H 1 noname 0.0594 70 H28 2.8305 -28.3407 -2.7842 H 1 noname 0.0580 71 H29 2.3842 -28.6923 -0.9837 H 1 noname 0.0580 72 H30 3.2225 -27.0042 0.6408 H 1 noname 0.0580 73 H31 4.5355 -25.8586 -0.0856 H 1 noname 0.0580 74 H32 10.3157 -12.7681 -5.0195 H 1 noname 0.0394 75 H33 9.4336 -11.2646 -5.3794 H 1 noname 0.0394 76 H34 10.7332 -11.2646 -4.1631 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 37 41 1 46 38 42 1 47 39 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 79 40 74 1 80 40 75 1 81 40 76 1 @SUBSTRUCTURE 1 noname 1