@MOLECULE 71587806 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 6.7376 -1.3635 -3.8980 O.2 1 noname -0.2739 2 O2 6.8970 4.9163 -1.5447 O.2 1 noname -0.2828 3 O3 7.9050 6.1323 0.4317 O.3 1 noname -0.3131 4 N1 8.1839 -1.1987 -2.1862 N.3 1 noname -0.1354 5 N2 8.5161 5.0868 -0.0629 N.3 1 noname 0.0168 6 C1 7.7677 -3.3984 -3.2806 C.3 1 noname 0.0451 7 C2 7.5204 -5.7216 -2.2568 C.3 1 noname -0.0399 8 C3 6.9782 -5.3814 -4.7353 C.3 1 noname -0.0399 9 C4 9.4077 -5.2355 -3.9302 C.3 1 noname -0.0399 10 C5 7.3919 -4.1843 -1.9756 C.3 1 noname -0.0364 11 C6 6.8396 -3.8843 -4.4633 C.3 1 noname -0.0364 12 C7 9.2654 -3.7046 -3.6307 C.3 1 noname -0.0364 13 C8 6.5611 -6.1311 -3.4274 C.3 1 noname -0.0475 14 C9 8.9954 -6.0436 -2.6593 C.3 1 noname -0.0475 15 C10 8.4722 -5.6349 -5.1208 C.3 1 noname -0.0475 16 C11 7.5435 -1.9299 -3.1285 C.2 1 noname 0.1321 17 C12 8.0450 0.1410 -1.9559 C.2 1 noname -0.0023 18 C13 8.7741 0.6463 -0.8763 C.2 1 noname -0.0204 19 C14 7.2250 1.0406 -2.6595 C.2 1 noname -0.0204 20 C15 8.6753 2.0032 -0.4845 C.2 1 noname -0.0057 21 C16 7.2024 2.3814 -2.3254 C.2 1 noname -0.0057 22 C17 7.9381 2.9216 -1.2535 C.2 1 noname -0.0105 23 C18 7.8097 4.3170 -0.9459 C.2 1 noname 0.0477 24 C19 9.8873 4.9275 0.2653 C.3 1 noname 0.0211 25 H1 7.2446 -6.2828 -1.3506 H 1 noname 0.0303 26 H2 6.3107 -5.6574 -5.5697 H 1 noname 0.0303 27 H3 10.4506 -5.4576 -4.2041 H 1 noname 0.0303 28 H4 6.3702 -3.9487 -1.6544 H 1 noname 0.0280 29 H5 8.0514 -3.9212 -1.1349 H 1 noname 0.0280 30 H6 5.7870 -3.6739 -4.2423 H 1 noname 0.0280 31 H7 7.0827 -3.3485 -5.3875 H 1 noname 0.0280 32 H8 9.9422 -3.4433 -2.8018 H 1 noname 0.0280 33 H9 9.5937 -3.1203 -4.4994 H 1 noname 0.0280 34 H10 5.5266 -5.8601 -3.1668 H 1 noname 0.0272 35 H11 6.5826 -7.2060 -3.5984 H 1 noname 0.0272 36 H12 9.0939 -7.1143 -2.8597 H 1 noname 0.0272 37 H13 9.6681 -5.7998 -1.8339 H 1 noname 0.0272 38 H14 8.6044 -6.6802 -5.3900 H 1 noname 0.0272 39 H15 8.7294 -5.0296 -6.0024 H 1 noname 0.0272 40 H16 8.7900 -1.6823 -1.6066 H 1 noname 0.1371 41 H17 9.3733 0.0088 -0.3728 H 1 noname 0.0639 42 H18 6.6237 0.7561 -3.4277 H 1 noname 0.0639 43 H19 9.1359 2.3081 0.3816 H 1 noname 0.0631 44 H20 6.5986 2.9549 -2.8885 H 1 noname 0.0631 45 H21 9.9751 4.4193 1.2316 H 1 noname 0.0424 46 H22 10.3627 5.9065 0.3251 H 1 noname 0.0424 47 H23 10.3630 4.2691 -0.4616 H 1 noname 0.0424 48 H24 7.4383 5.8786 1.2553 H 1 noname 0.2383 @BOND 1 1 16 2 2 2 23 2 3 3 5 1 4 3 48 1 5 4 16 1 6 4 17 1 7 4 40 1 8 5 23 1 9 5 24 1 10 6 10 1 11 6 11 1 12 6 12 1 13 6 16 1 14 7 10 1 15 7 13 1 16 7 14 1 17 7 25 1 18 8 11 1 19 8 13 1 20 8 15 1 21 8 26 1 22 9 12 1 23 9 14 1 24 9 15 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 30 1 29 11 31 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 14 36 1 35 14 37 1 36 15 38 1 37 15 39 1 38 17 18 2 39 17 19 1 40 18 20 1 41 18 41 1 42 19 21 2 43 19 42 1 44 20 22 2 45 20 43 1 46 21 22 1 47 21 44 1 48 22 23 1 49 24 45 1 50 24 46 1 51 24 47 1 @SUBSTRUCTURE 1 noname 1