@MOLECULE 73425534 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.3709 1.3571 -0.8021 O.3 1 noname -0.3885 2 O2 0.9396 3.1826 -0.0395 O.3 1 noname -0.3875 3 O3 0.0085 2.1880 -3.3003 O.3 1 noname -0.3889 4 O4 1.6643 -1.6431 0.5260 O.3 1 noname -0.3945 5 O5 -8.2454 -5.7303 -8.9995 O.3 1 noname -0.3845 6 N1 0.1662 -0.4670 -1.6483 N.3 1 noname -0.2928 7 C1 1.6391 -0.2135 -1.4503 C.3 1 noname 0.0616 8 C2 1.9712 1.0838 -0.6708 C.3 1 noname 0.1003 9 C3 1.1863 2.3356 -1.1473 C.3 1 noname 0.1087 10 C4 -0.1379 2.1142 -1.8817 C.3 1 noname 0.0953 11 C5 -0.7240 0.7561 -1.4876 C.3 1 noname 0.0275 12 C6 -0.0664 -1.2603 -2.8971 C.3 1 noname -0.0012 13 C7 2.2778 -1.4307 -0.7417 C.3 1 noname 0.0614 14 C8 -1.5598 -1.6410 -3.1375 C.3 1 noname -0.0404 15 C9 -1.7626 -2.4207 -4.4299 C.3 1 noname -0.0521 16 C10 -3.2529 -2.6546 -4.5796 C.3 1 noname -0.0532 17 C11 -3.4440 -3.3993 -5.8979 C.3 1 noname -0.0533 18 C12 -4.9368 -3.6364 -6.0520 C.3 1 noname -0.0532 19 C13 -5.1430 -4.4308 -7.3375 C.3 1 noname -0.0511 20 C14 -6.6349 -4.6956 -7.5394 C.3 1 noname -0.0296 21 C15 -6.8504 -5.4954 -8.8313 C.3 1 noname 0.0463 22 C16 -8.4125 -6.4726 -10.2037 C.3 1 noname 0.0356 23 H1 2.1165 -0.1020 -2.4283 H 1 noname 0.0519 24 H2 1.7580 0.9209 0.3900 H 1 noname 0.0646 25 H3 1.7953 2.8610 -1.8596 H 1 noname 0.0656 26 H4 -0.8941 2.8485 -1.6164 H 1 noname 0.0642 27 H5 -1.6345 0.7678 -2.0871 H 1 noname 0.0458 28 H6 -1.1158 0.7183 -0.4656 H 1 noname 0.0458 29 H7 0.3426 -0.6826 -3.7435 H 1 noname 0.0430 30 H8 0.4927 -2.1922 -2.8172 H 1 noname 0.0430 31 H9 2.1628 -2.3318 -1.3410 H 1 noname 0.0580 32 H10 3.3480 -1.2575 -0.5991 H 1 noname 0.0580 33 H11 -2.1465 -0.7280 -3.3287 H 1 noname 0.0279 34 H12 -1.9901 -2.1892 -2.2994 H 1 noname 0.0279 35 H13 -1.4012 -1.8295 -5.2714 H 1 noname 0.0267 36 H14 -1.2342 -3.3740 -4.4193 H 1 noname 0.0267 37 H15 3.5911 2.1766 -0.3119 H 1 noname 0.2106 38 H16 -3.7684 -1.6953 -4.6262 H 1 noname 0.0266 39 H17 -3.6635 -3.2379 -3.7555 H 1 noname 0.0266 40 H18 1.7923 3.4606 0.3554 H 1 noname 0.2106 41 H19 0.3480 3.0733 -3.5481 H 1 noname 0.2106 42 H20 -3.0878 -2.7791 -6.7205 H 1 noname 0.0266 43 H21 -2.9227 -4.3565 -5.9091 H 1 noname 0.0266 44 H22 2.0779 -2.4163 0.9636 H 1 noname 0.2100 45 H23 -5.4507 -2.6783 -6.1306 H 1 noname 0.0266 46 H24 -5.3452 -4.2138 -5.2226 H 1 noname 0.0266 47 H25 -4.7576 -3.8606 -8.1827 H 1 noname 0.0267 48 H26 -4.6208 -5.3867 -7.2979 H 1 noname 0.0267 49 H27 -7.1666 -3.7464 -7.6067 H 1 noname 0.0290 50 H28 -7.0506 -5.2557 -6.7018 H 1 noname 0.0290 51 H29 -6.4733 -4.9241 -9.6795 H 1 noname 0.0566 52 H30 -6.3238 -6.4493 -8.8014 H 1 noname 0.0566 53 H31 -9.4722 -6.6708 -10.3643 H 1 noname 0.0529 54 H32 -8.0191 -5.8979 -11.0423 H 1 noname 0.0529 55 H33 -7.8739 -7.4170 -10.1260 H 1 noname 0.0529 @BOND 1 8 1 1 2 1 37 1 3 9 2 1 4 2 40 1 5 10 3 1 6 3 41 1 7 4 13 1 8 4 44 1 9 5 21 1 10 5 22 1 11 6 7 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 13 1 16 7 23 1 17 8 9 1 18 8 24 1 19 9 10 1 20 9 25 1 21 10 11 1 22 10 26 1 23 11 27 1 24 11 28 1 25 12 14 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 14 15 1 31 14 33 1 32 14 34 1 33 15 16 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 42 1 41 17 43 1 42 18 19 1 43 18 45 1 44 18 46 1 45 19 20 1 46 19 47 1 47 19 48 1 48 20 21 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 @SUBSTRUCTURE 1 noname 1