@MOLECULE 50396806 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.4433 -1.9230 1.3215 S 1 noname -0.0612 2 O1 6.9096 -3.3807 0.9776 O.2 1 noname -0.1932 3 O2 8.6806 -1.5769 0.3847 O.2 1 noname -0.1932 4 N1 6.1792 -0.7685 1.0583 N.3 1 noname 0.0112 5 C1 7.9603 -1.8642 3.0446 C.3 1 noname 0.0604 6 C2 6.7439 0.6166 1.1362 C.3 1 noname 0.0316 7 C3 4.9767 -1.1529 1.8634 C.3 1 noname 0.0290 8 C4 6.3598 1.4132 2.3952 C.3 1 noname 0.0213 9 C5 4.0845 0.0598 2.1741 C.3 1 noname 0.0131 10 N2 4.9120 1.1492 2.8138 N.3 1 noname -0.2936 11 C6 7.5695 1.1405 3.3413 C.3 1 noname -0.0482 12 C7 4.6573 1.3207 4.2615 C.3 1 noname 0.0253 13 C8 3.2592 1.4405 4.6150 C.2 1 noname -0.0293 14 C9 2.6387 0.4093 5.3321 C.2 1 noname 0.0174 15 C10 2.5688 2.6021 4.2525 C.2 1 noname 0.0031 16 N3 1.3325 0.5560 5.6685 N.2 1 noname -0.2455 17 C11 1.2033 2.7601 4.5367 C.2 1 noname 0.0131 18 C12 0.6230 1.6658 5.2801 C.2 1 noname 0.0633 19 C13 0.4930 3.8871 4.0071 C.2 1 noname 0.0827 20 N4 -0.7053 1.5048 5.4015 N.3 1 noname 0.0154 21 N5 -0.8468 4.0107 4.2416 N.2 1 noname -0.2172 22 N6 1.1384 4.8635 3.2729 N.2 1 noname -0.2386 23 C14 -1.4227 0.8997 4.4106 C.2 1 noname 0.0044 24 C15 -1.5293 5.1114 3.8329 C.2 1 noname 0.0964 25 C16 0.4759 5.9753 2.8597 C.2 1 noname 0.0686 26 C17 -2.8275 0.7672 4.6151 C.2 1 noname 0.0025 27 C18 -0.8842 0.3948 3.1797 C.2 1 noname 0.0228 28 N7 -0.8511 6.0863 3.1650 N.2 1 noname -0.2274 29 N8 -2.8402 5.2358 4.0810 N.3 1 noname -0.0771 30 C19 1.1631 7.0228 2.1099 C.3 1 noname 0.0696 31 N9 -3.5685 0.1674 3.6275 N.2 1 noname -0.2146 32 C20 -1.6607 -0.2190 2.1732 C.2 1 noname 0.0783 33 C21 -3.0501 -0.3181 2.4453 C.2 1 noname 0.0787 34 F1 -1.1370 -0.6646 1.0688 F 1 noname -0.1465 35 O3 -3.8707 -0.8919 1.5398 O.3 1 noname -0.2346 36 C22 -3.9605 -2.2853 1.7986 C.3 1 noname 0.0441 37 H1 8.0743 -2.8795 3.4245 H 1 noname 0.0440 38 H2 8.9123 -1.3388 3.1206 H 1 noname 0.0440 39 H3 7.2074 -1.3388 3.6321 H 1 noname 0.0440 40 H4 7.8240 0.4782 1.1849 H 1 noname 0.0461 41 H5 6.3001 1.1496 0.2953 H 1 noname 0.0461 42 H6 4.3931 -1.8170 1.2259 H 1 noname 0.0458 43 H7 5.3614 -1.5125 2.8177 H 1 noname 0.0458 44 H8 6.2416 2.4933 2.3095 H 1 noname 0.0478 45 H9 3.7393 0.4556 1.2190 H 1 noname 0.0444 46 H10 3.3617 -0.2594 2.9250 H 1 noname 0.0444 47 H11 7.2431 1.2140 4.3787 H 1 noname 0.0247 48 H12 7.9596 0.1402 3.1532 H 1 noname 0.0247 49 H13 8.3510 1.8766 3.1532 H 1 noname 0.0247 50 H14 4.9963 0.4016 4.7395 H 1 noname 0.0481 51 H15 5.1055 2.2755 4.5366 H 1 noname 0.0481 52 H16 3.1669 -0.4980 5.6252 H 1 noname 0.0843 53 H17 3.1053 3.3998 3.7387 H 1 noname 0.0635 54 H18 -1.1642 1.8384 6.2371 H 1 noname 0.1358 55 H19 -3.3291 1.1205 5.5161 H 1 noname 0.0857 56 H20 0.1867 0.4834 2.9969 H 1 noname 0.0672 57 H21 -3.2516 6.1535 4.1745 H 1 noname 0.1273 58 H22 -3.4170 4.4120 4.1745 H 1 noname 0.1273 59 H23 1.6237 7.7247 2.8051 H 1 noname 0.0312 60 H24 1.9335 6.5745 1.4824 H 1 noname 0.0312 61 H25 0.4453 7.5510 1.4824 H 1 noname 0.0312 62 H26 -3.9714 -2.4549 2.8753 H 1 noname 0.0535 63 H27 -4.8777 -2.6780 1.3596 H 1 noname 0.0535 64 H28 -3.1014 -2.7925 1.3596 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 12 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1