@MOLECULE 71586959 74 78 1 SMALL USER_CHARGES @ATOM 1 N1 4.8804 -3.4260 4.2503 N.2 1 noname -0.2314 2 N2 5.8303 -0.8908 2.5625 N.3 1 noname -0.0922 3 N3 5.0969 -4.9604 1.9340 N.2 1 noname -0.2314 4 N4 6.1176 -2.5001 0.1684 N.3 1 noname -0.0922 5 C1 4.3873 -4.3751 6.2380 C.2 1 noname 0.0069 6 C2 5.6535 1.0167 3.6480 C.2 1 noname -0.0293 7 C3 4.6179 -7.1543 2.0689 C.2 1 noname 0.0069 8 C4 6.9564 -1.5901 -1.6747 C.2 1 noname -0.0297 9 C5 4.6280 -3.0142 6.4440 C.2 1 noname 0.0061 10 C6 6.0693 1.3110 2.3444 C.2 1 noname -0.0304 11 C7 4.5527 -4.5758 4.8570 C.2 1 noname 0.0182 12 C8 5.5224 -0.3806 3.7528 C.2 1 noname -0.0985 13 C9 5.0136 -6.8532 0.7629 C.2 1 noname 0.0061 14 C10 4.6856 -5.9459 2.7659 C.2 1 noname 0.0182 15 C11 6.7103 -2.9498 -1.9051 C.2 1 noname -0.0299 16 C12 6.5550 -1.3453 -0.3524 C.2 1 noname -0.1030 17 C13 4.9161 -2.4668 5.1784 C.2 1 noname 0.0134 18 C14 6.1638 0.0782 1.6797 C.2 1 noname -0.1049 19 C15 5.3121 -5.4808 0.7063 C.2 1 noname 0.0134 20 C16 6.1898 -3.4870 -0.7122 C.2 1 noname -0.1004 21 C17 4.4218 -5.7783 4.1565 C.2 1 noname 0.0245 22 C18 5.1662 -1.1023 4.9234 C.2 1 noname -0.0069 23 C19 6.5545 -0.1122 0.3333 C.2 1 noname -0.0385 24 C20 4.0337 -5.4103 7.2548 C.3 1 noname 0.0197 25 C21 5.8000 -4.8272 -0.4618 C.2 1 noname -0.0073 26 C22 5.3857 1.9963 4.7304 C.3 1 noname 0.0152 27 C23 4.2401 -8.4906 2.6243 C.3 1 noname 0.0197 28 C24 7.5243 -0.5889 -2.6164 C.3 1 noname 0.0152 29 C25 4.6015 -2.2774 7.7453 C.3 1 noname 0.0139 30 C26 6.3545 2.6517 1.7620 C.3 1 noname 0.0094 31 C27 5.1259 -7.8376 -0.3562 C.3 1 noname 0.0139 32 C28 6.9307 -3.7118 -3.1550 C.3 1 noname 0.0095 33 C29 5.3137 -6.0424 7.8054 C.3 1 noname -0.0612 34 C30 3.9163 2.4201 4.6826 C.3 1 noname -0.0612 35 C31 2.7355 -8.7076 2.4518 C.3 1 noname -0.0612 36 C32 9.0477 -0.5643 -2.4769 C.3 1 noname -0.0612 37 H1 4.1416 -6.6014 4.6986 H 1 noname 0.0668 38 H2 5.0657 -0.5317 5.7348 H 1 noname 0.0665 39 H3 6.8495 0.7190 -0.1984 H 1 noname 0.0662 40 H4 3.4188 -6.1810 6.7900 H 1 noname 0.0314 41 H5 3.4788 -4.9449 8.0694 H 1 noname 0.0314 42 H6 5.9211 -5.4032 -1.2668 H 1 noname 0.0665 43 H7 5.6006 1.5386 5.6960 H 1 noname 0.0314 44 H8 6.0209 2.8715 4.5937 H 1 noname 0.0314 45 H9 4.4936 -8.5286 3.6837 H 1 noname 0.0314 46 H10 4.7832 -9.2718 2.0924 H 1 noname 0.0314 47 H11 7.1222 0.3973 -2.3841 H 1 noname 0.0314 48 H12 7.2573 -0.8587 -3.6381 H 1 noname 0.0314 49 H13 3.6109 -2.3641 8.1918 H 1 noname 0.0280 50 H14 4.8313 -1.2260 7.5723 H 1 noname 0.0280 51 H15 5.3429 -2.7051 8.4202 H 1 noname 0.0280 52 H16 5.4575 3.2687 1.8140 H 1 noname 0.0280 53 H17 6.6579 2.5386 0.7212 H 1 noname 0.0280 54 H18 7.1569 3.1290 2.3246 H 1 noname 0.0280 55 H19 4.1541 -8.2982 -0.5337 H 1 noname 0.0280 56 H20 5.4553 -7.3245 -1.2597 H 1 noname 0.0280 57 H21 5.8502 -8.6079 -0.0912 H 1 noname 0.0280 58 H22 6.3310 -3.2783 -3.9554 H 1 noname 0.0280 59 H23 6.6380 -4.7508 -3.0036 H 1 noname 0.0280 60 H24 7.9855 -3.6674 -3.4264 H 1 noname 0.0280 61 H25 5.0556 -6.7980 8.5474 H 1 noname 0.0234 62 H26 5.8686 -6.5078 6.9907 H 1 noname 0.0234 63 H27 5.9286 -5.2718 8.2701 H 1 noname 0.0234 64 H28 3.7197 3.1396 5.4775 H 1 noname 0.0234 65 H29 3.2811 1.5450 4.8193 H 1 noname 0.0234 66 H30 3.7014 2.8778 3.7170 H 1 noname 0.0234 67 H31 2.4601 -9.6815 2.8566 H 1 noname 0.0234 68 H32 2.1924 -7.9264 2.9837 H 1 noname 0.0234 69 H33 2.4819 -8.6696 1.3924 H 1 noname 0.0234 70 H34 9.4640 0.1695 -3.1671 H 1 noname 0.0234 71 H35 9.3147 -0.2945 -1.4551 H 1 noname 0.0234 72 H36 9.4498 -1.5505 -2.7092 H 1 noname 0.0234 73 H37 5.8371 -1.8405 2.4036 H 1 noname 0.1528 74 H38 5.7676 -2.6574 1.0406 H 1 noname 0.1528 @BOND 1 1 11 1 2 1 17 2 3 2 12 1 4 2 18 1 5 2 73 1 6 3 14 2 7 3 19 1 8 4 16 1 9 4 20 1 10 4 74 1 11 5 9 2 12 5 11 1 13 5 24 1 14 6 10 2 15 6 12 1 16 6 26 1 17 7 13 2 18 7 14 1 19 7 27 1 20 8 15 1 21 8 16 2 22 8 28 1 23 9 17 1 24 9 29 1 25 10 18 1 26 10 30 1 27 11 21 2 28 12 22 2 29 13 19 1 30 13 31 1 31 14 21 1 32 15 20 2 33 15 32 1 34 16 23 1 35 17 22 1 36 18 23 2 37 19 25 2 38 20 25 1 39 21 37 1 40 22 38 1 41 23 39 1 42 24 33 1 43 24 40 1 44 24 41 1 45 25 42 1 46 26 34 1 47 26 43 1 48 26 44 1 49 27 35 1 50 27 45 1 51 27 46 1 52 28 36 1 53 28 47 1 54 28 48 1 55 29 49 1 56 29 50 1 57 29 51 1 58 30 52 1 59 30 53 1 60 30 54 1 61 31 55 1 62 31 56 1 63 31 57 1 64 32 58 1 65 32 59 1 66 32 60 1 67 33 61 1 68 33 62 1 69 33 63 1 70 34 64 1 71 34 65 1 72 34 66 1 73 35 67 1 74 35 68 1 75 35 69 1 76 36 70 1 77 36 71 1 78 36 72 1 @SUBSTRUCTURE 1 noname 1