@MOLECULE 71725699 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 11.3323 6.0391 -4.2586 O.3 1 noname -0.1913 2 O2 16.2458 7.9283 -6.0123 O.2 1 noname -0.2659 3 O3 9.3777 5.1375 -4.9537 O.2 1 noname -0.2463 4 O4 6.5345 8.4089 -4.4353 O.3 1 noname -0.2000 5 O5 10.8280 6.7834 -7.2820 O.2 1 noname -0.2865 6 O6 5.9639 6.9053 -2.8586 O.2 1 noname -0.2546 7 N1 14.1730 7.6637 -4.9331 N.3 1 noname -0.1152 8 N2 13.1774 6.3428 -6.2617 N.3 1 noname -0.2853 9 N3 9.1635 7.9215 -6.1723 N.3 1 noname 0.0582 10 N4 7.7708 8.9412 -7.8325 N.2 1 noname -0.2122 11 C1 11.9495 7.3141 -4.1712 C.3 1 noname 0.1358 12 C2 12.8654 7.5009 -5.4111 C.3 1 noname 0.1070 13 C3 10.7262 8.2807 -4.1573 C.3 1 noname 0.0102 14 C4 12.9538 7.4453 -3.0844 C.2 1 noname -0.0112 15 C5 14.3674 6.8141 -7.0057 C.3 1 noname 0.0888 16 C6 9.5521 7.5060 -4.8043 C.3 1 noname 0.1127 17 C7 14.2469 7.6326 -3.5993 C.2 1 noname -0.0049 18 C8 15.0515 7.5590 -5.9473 C.2 1 noname 0.1483 19 C9 10.0508 6.1419 -4.6637 C.2 1 noname 0.1537 20 C10 15.2207 5.6125 -7.4170 C.3 1 noname -0.0385 21 C11 14.0983 7.7319 -8.1999 C.3 1 noname -0.0385 22 C12 12.7811 7.2622 -1.6984 C.2 1 noname -0.0384 23 C13 15.3965 7.5325 -2.7970 C.2 1 noname -0.0290 24 C14 13.9245 7.1658 -0.8702 C.2 1 noname -0.0561 25 C15 7.9563 8.4818 -6.5521 C.2 1 noname 0.0077 26 C16 15.2241 7.2751 -1.4219 C.2 1 noname -0.0522 27 C17 10.0797 7.7854 -7.2035 C.2 1 noname 0.0573 28 C18 6.6788 8.7283 -5.8069 C.3 1 noname 0.1225 29 C19 10.0563 8.6404 -8.3249 C.2 1 noname 0.0280 30 C20 6.2181 10.1675 -6.0466 C.3 1 noname -0.0132 31 C21 8.7824 9.0663 -8.7504 C.2 1 noname 0.0388 32 C22 11.1895 8.9960 -9.0825 C.2 1 noname -0.0058 33 C23 7.0705 11.1222 -5.2083 C.3 1 noname -0.0598 34 C24 4.7490 10.3068 -5.6423 C.3 1 noname -0.0598 35 C25 8.6377 9.5805 -10.0601 C.2 1 noname -0.0059 36 C26 11.0565 9.8031 -10.2367 C.2 1 noname -0.0441 37 C27 9.7734 10.0196 -10.7682 C.2 1 noname -0.0325 38 C28 6.0913 7.1873 -4.0697 C.2 1 noname 0.1414 39 C29 5.7606 6.1956 -5.0888 C.3 1 noname 0.0221 40 H1 12.5806 8.4022 -5.9748 H 1 noname 0.0680 41 H2 10.9533 9.1627 -4.7561 H 1 noname 0.0323 42 H3 10.4693 8.5057 -3.1222 H 1 noname 0.0323 43 H4 13.4360 5.5480 -5.6735 H 1 noname 0.1249 44 H5 8.7200 7.6000 -4.1204 H 1 noname 0.0586 45 H6 15.0442 8.0109 -8.6642 H 1 noname 0.0254 46 H7 13.4769 7.2092 -8.9271 H 1 noname 0.0254 47 H8 13.5821 8.6294 -7.8592 H 1 noname 0.0254 48 H9 16.0968 5.9594 -7.9648 H 1 noname 0.0254 49 H10 14.6332 4.9503 -8.0530 H 1 noname 0.0254 50 H11 15.5399 5.0716 -6.5261 H 1 noname 0.0254 51 H12 11.8372 7.1500 -1.3108 H 1 noname 0.0627 52 H13 16.3287 7.5693 -3.2295 H 1 noname 0.0639 53 H14 13.8053 6.9748 0.1294 H 1 noname 0.0622 54 H15 16.0534 7.1326 -0.8387 H 1 noname 0.0623 55 H16 5.9223 8.1668 -6.3552 H 1 noname 0.0691 56 H17 6.3291 10.4134 -7.1027 H 1 noname 0.0328 57 H18 12.1210 8.6691 -8.8116 H 1 noname 0.0631 58 H19 6.7423 12.1475 -5.3791 H 1 noname 0.0234 59 H20 4.4208 11.3320 -5.8130 H 1 noname 0.0234 60 H21 6.9595 10.8763 -4.1522 H 1 noname 0.0234 61 H22 8.1170 11.0230 -5.4964 H 1 noname 0.0234 62 H23 4.6380 10.0609 -4.5862 H 1 noname 0.0234 63 H24 4.1417 9.6266 -6.2395 H 1 noname 0.0234 64 H25 7.7293 9.6612 -10.5267 H 1 noname 0.0645 65 H26 11.8820 10.1813 -10.7086 H 1 noname 0.0622 66 H27 9.6886 10.4921 -11.6661 H 1 noname 0.0623 67 H28 4.7125 5.9120 -4.9933 H 1 noname 0.0336 68 H29 5.9336 6.6195 -6.0780 H 1 noname 0.0336 69 H30 6.3889 5.3148 -4.9561 H 1 noname 0.0336 @BOND 1 11 1 1 2 1 19 1 3 2 18 2 4 3 19 2 5 28 4 1 6 4 38 1 7 5 27 2 8 6 38 2 9 7 12 1 10 7 17 1 11 7 18 1 12 8 12 1 13 8 15 1 14 8 43 1 15 16 9 1 16 9 25 1 17 9 27 1 18 10 25 2 19 10 31 1 20 11 12 1 21 11 13 1 22 11 14 1 23 12 40 1 24 13 16 1 25 13 41 1 26 13 42 1 27 14 17 1 28 14 22 2 29 15 18 1 30 15 20 1 31 15 21 1 32 16 19 1 33 16 44 1 34 17 23 2 35 20 48 1 36 20 49 1 37 20 50 1 38 21 45 1 39 21 46 1 40 21 47 1 41 22 24 1 42 22 51 1 43 23 26 1 44 23 52 1 45 24 26 2 46 24 53 1 47 25 28 1 48 26 54 1 49 27 29 1 50 28 30 1 51 28 55 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 34 1 56 30 56 1 57 31 35 2 58 32 36 1 59 32 57 1 60 33 58 1 61 33 60 1 62 33 61 1 63 34 59 1 64 34 62 1 65 34 63 1 66 35 37 1 67 35 64 1 68 36 37 2 69 36 65 1 70 37 66 1 71 38 39 1 72 39 67 1 73 39 68 1 74 39 69 1 @SUBSTRUCTURE 1 noname 1