@MOLECULE 58747637 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5818 -19.3501 -28.4071 O.3 1 noname -0.3746 2 O2 -1.7472 -19.4183 -25.6752 O.2 1 noname -0.2826 3 O3 -2.5547 -21.0406 -27.7813 O.3 1 noname -0.2758 4 O4 -1.0030 -18.0319 -23.8167 O.3 1 noname -0.2831 5 O5 0.2548 -23.3489 -25.1366 O.2 1 noname -0.2815 6 O6 -0.4311 -16.2099 -22.2015 O.3 1 noname -0.2786 7 O7 -1.8584 -24.7420 -26.6923 O.2 1 noname -0.2893 8 O8 1.9520 -13.7614 -19.0433 O.2 1 noname -0.2708 9 N1 2.6987 -22.8029 -26.5203 N.3 1 noname -0.2990 10 N2 4.8648 -16.5812 -23.7175 N.3 1 noname -0.1399 11 N3 -3.3735 -23.1530 -26.3569 N.3 1 noname -0.0816 12 N4 1.5832 -14.8345 -20.9498 N.3 1 noname -0.1280 13 N5 4.9584 -14.4144 -20.2418 N.3 1 noname -0.3040 14 C1 1.1388 -20.8366 -27.4894 C.3 1 noname 0.0251 15 C2 -0.3325 -20.2743 -27.3443 C.3 1 noname 0.1784 16 C3 2.1852 -19.9131 -26.8092 C.3 1 noname -0.0374 17 C4 1.7481 -18.5889 -26.1913 C.3 1 noname -0.0053 18 C5 1.3330 -22.4393 -27.1924 C.3 1 noname 0.0797 19 C6 0.4402 -18.6923 -25.5225 C.2 1 noname 0.0854 20 C7 -0.5691 -19.4574 -26.1203 C.2 1 noname 0.1328 21 C8 2.9562 -18.1655 -25.2984 C.3 1 noname 0.0203 22 C9 -1.3318 -21.3545 -27.3555 C.2 1 noname 0.0462 23 C10 0.1424 -22.8222 -26.2708 C.2 1 noname 0.1520 24 C11 2.5281 -17.2700 -24.2148 C.2 1 noname -0.0318 25 C12 0.2079 -18.0072 -24.3807 C.2 1 noname 0.0061 26 C13 -1.1136 -22.5627 -26.7728 C.2 1 noname 0.1167 27 C14 1.1737 -17.2316 -23.7629 C.2 1 noname -0.0027 28 C15 3.4967 -16.4635 -23.5911 C.2 1 noname -0.0356 29 C16 3.8591 -22.4697 -27.4420 C.3 1 noname -0.0129 30 C17 2.8307 -24.2711 -26.2125 C.3 1 noname -0.0129 31 C18 0.8376 -16.3911 -22.6649 C.2 1 noname 0.0077 32 C19 -2.1097 -23.5169 -26.6364 C.2 1 noname 0.0503 33 C20 3.0759 -15.5518 -22.6316 C.2 1 noname -0.0307 34 C21 1.8272 -15.6096 -22.0416 C.2 1 noname -0.0003 35 C22 5.4643 -17.8077 -23.2335 C.3 1 noname -0.0087 36 C23 5.6626 -15.3656 -23.8582 C.3 1 noname -0.0087 37 C24 2.4318 -14.5081 -19.9237 C.2 1 noname 0.1375 38 C25 3.7573 -15.1044 -19.6705 C.3 1 noname 0.0707 39 C26 6.2924 -14.9993 -19.8459 C.3 1 noname 0.0102 40 C27 7.4001 -14.1243 -20.5450 C.3 1 noname -0.0474 41 C28 6.5148 -14.9492 -18.3136 C.3 1 noname -0.0474 42 C29 6.4280 -16.4944 -20.3005 C.3 1 noname -0.0474 43 H1 1.3885 -20.7413 -28.5510 H 1 noname 0.0362 44 H2 2.9797 -19.6279 -27.5046 H 1 noname 0.0278 45 H3 2.5954 -20.5018 -26.0025 H 1 noname 0.0278 46 H4 1.6488 -17.8664 -27.0125 H 1 noname 0.0358 47 H5 1.2914 -23.0270 -28.2459 H 1 noname 0.0557 48 H6 3.7234 -17.7262 -25.9533 H 1 noname 0.0323 49 H7 3.4427 -19.0114 -24.8013 H 1 noname 0.0323 50 H8 -0.4991 -19.8890 -29.2185 H 1 noname 0.2120 51 H9 3.8566 -24.4681 -25.8566 H 1 noname 0.0394 52 H10 2.1364 -24.6310 -25.4534 H 1 noname 0.0394 53 H11 2.6537 -24.8026 -27.1593 H 1 noname 0.0394 54 H12 4.8175 -22.7231 -26.9854 H 1 noname 0.0394 55 H13 3.9812 -21.4435 -27.7210 H 1 noname 0.0394 56 H14 3.7306 -23.0002 -28.3842 H 1 noname 0.0394 57 H15 -2.4086 -20.6785 -28.6677 H 1 noname 0.2179 58 H16 3.7153 -14.8549 -22.3360 H 1 noname 0.0657 59 H17 -0.8597 -18.3624 -22.9082 H 1 noname 0.2182 60 H18 -3.5724 -22.2121 -26.2154 H 1 noname 0.1274 61 H19 -4.0739 -23.8171 -26.2885 H 1 noname 0.1274 62 H20 -0.2916 -15.9630 -21.2663 H 1 noname 0.2182 63 H21 0.6986 -14.4549 -20.8974 H 1 noname 0.1372 64 H22 6.5513 -17.7863 -23.3303 H 1 noname 0.0398 65 H23 5.2018 -17.8237 -22.1827 H 1 noname 0.0398 66 H24 5.0979 -18.7785 -23.6023 H 1 noname 0.0398 67 H25 6.6795 -15.4969 -24.2610 H 1 noname 0.0398 68 H26 5.1205 -14.5842 -24.4077 H 1 noname 0.0398 69 H27 5.7576 -14.9628 -22.8526 H 1 noname 0.0398 70 H28 3.8380 -15.1446 -18.5962 H 1 noname 0.0525 71 H29 3.6875 -16.1305 -20.0182 H 1 noname 0.0525 72 H30 4.9498 -13.4236 -19.9614 H 1 noname 0.1232 73 H31 7.4820 -15.3912 -18.0593 H 1 noname 0.0249 74 H32 5.7781 -15.5523 -17.7989 H 1 noname 0.0249 75 H33 6.4369 -13.9157 -17.9646 H 1 noname 0.0249 76 H34 7.3535 -16.9815 -20.0016 H 1 noname 0.0249 77 H35 5.6168 -17.1147 -19.9396 H 1 noname 0.0249 78 H36 6.4116 -16.4777 -21.3494 H 1 noname 0.0249 79 H37 8.3857 -14.5114 -20.2865 H 1 noname 0.0249 80 H38 7.2661 -14.1643 -21.6259 H 1 noname 0.0249 81 H39 7.3149 -13.0918 -20.2062 H 1 noname 0.0249 @BOND 1 15 1 1 2 1 50 1 3 2 20 2 4 3 22 1 5 3 57 1 6 4 25 1 7 4 59 1 8 5 23 2 9 6 31 1 10 6 62 1 11 7 32 2 12 8 37 2 13 18 9 1 14 9 29 1 15 9 30 1 16 10 28 1 17 10 35 1 18 10 36 1 19 11 32 1 20 11 60 1 21 11 61 1 22 12 34 1 23 12 37 1 24 12 63 1 25 13 38 1 26 13 39 1 27 13 72 1 28 14 15 1 29 14 16 1 30 14 18 1 31 14 43 1 32 15 20 1 33 15 22 1 34 16 17 1 35 16 44 1 36 16 45 1 37 17 19 1 38 17 21 1 39 17 46 1 40 18 23 1 41 18 47 1 42 19 20 1 43 19 25 2 44 21 24 1 45 21 48 1 46 21 49 1 47 22 26 2 48 23 26 1 49 24 27 1 50 24 28 2 51 25 27 1 52 26 32 1 53 27 31 2 54 28 33 1 55 29 54 1 56 29 55 1 57 29 56 1 58 30 51 1 59 30 52 1 60 30 53 1 61 31 34 1 62 33 34 2 63 33 58 1 64 35 64 1 65 35 65 1 66 35 66 1 67 36 67 1 68 36 68 1 69 36 69 1 70 37 38 1 71 38 70 1 72 38 71 1 73 39 40 1 74 39 41 1 75 39 42 1 76 40 79 1 77 40 80 1 78 40 81 1 79 41 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 42 78 1 @SUBSTRUCTURE 1 noname 1