@MOLECULE 72941694 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.6518 2.0742 3.1116 O.2 1 noname -0.2883 2 O2 2.7595 1.3128 -1.3205 O.3 1 noname -0.2138 3 O3 3.6953 3.2893 -1.8473 O.2 1 noname -0.2493 4 O4 6.6325 3.5321 -0.9387 O.3 1 noname -0.2024 5 O5 8.1093 2.7665 0.5796 O.2 1 noname -0.2478 6 N1 2.2945 3.2632 1.2039 N.3 1 noname -0.0531 7 N2 4.9288 1.5716 0.5303 N.3 1 noname -0.2949 8 C1 1.8488 5.5050 0.7932 C.3 1 noname -0.0232 9 C2 1.6742 4.3884 1.8666 C.3 1 noname 0.0209 10 C3 1.6084 4.7932 -0.5289 C.3 1 noname -0.0231 11 C4 1.9415 3.3202 -0.2089 C.3 1 noname 0.1034 12 C5 0.9375 6.7396 1.0931 C.3 1 noname -0.0488 13 C6 2.1834 4.9640 3.2432 C.3 1 noname -0.0367 14 C7 1.3265 7.2876 2.5031 C.3 1 noname -0.0529 15 C8 1.2873 6.1959 3.6149 C.3 1 noname -0.0518 16 C9 2.9338 2.2456 1.9064 C.2 1 noname 0.0551 17 C10 2.8390 2.6598 -1.1657 C.2 1 noname 0.1441 18 C11 3.8417 1.1778 1.4376 C.3 1 noname 0.0794 19 C12 3.0219 0.0571 0.7951 C.3 1 noname -0.0412 20 C13 5.7875 2.5507 1.1948 C.3 1 noname 0.0945 21 C14 6.3530 1.9604 2.4045 C.3 1 noname -0.0284 22 C15 6.9192 2.9606 0.2503 C.2 1 noname 0.1489 23 C16 7.2516 2.9850 3.0999 C.3 1 noname -0.0541 24 C17 7.8442 2.3665 4.3676 C.3 1 noname -0.0653 25 C18 7.5039 3.3462 -2.0443 C.3 1 noname 0.0536 26 C19 6.9520 4.0935 -3.2600 C.3 1 noname -0.0409 27 H1 2.8983 5.8358 0.7387 H 1 noname 0.0319 28 H2 0.6063 4.1166 1.9925 H 1 noname 0.0475 29 H3 0.5561 4.8770 -0.8006 H 1 noname 0.0291 30 H4 2.2544 5.2251 -1.2932 H 1 noname 0.0291 31 H5 0.9775 2.8076 -0.3196 H 1 noname 0.0580 32 H6 -0.1068 6.4272 1.1001 H 1 noname 0.0270 33 H7 1.0563 7.5219 0.3435 H 1 noname 0.0270 34 H8 2.0880 4.1995 4.0143 H 1 noname 0.0283 35 H9 3.2250 5.2614 3.1217 H 1 noname 0.0283 36 H10 0.6575 8.1048 2.7726 H 1 noname 0.0267 37 H11 2.3604 7.6251 2.4300 H 1 noname 0.0267 38 H12 0.2592 5.8656 3.7637 H 1 noname 0.0267 39 H13 1.6145 6.6326 4.5585 H 1 noname 0.0267 40 H14 4.2571 0.7019 2.3259 H 1 noname 0.0559 41 H15 5.4803 0.7479 0.2818 H 1 noname 0.1237 42 H16 2.2156 -0.2350 1.4679 H 1 noname 0.0251 43 H17 2.6000 0.4094 -0.1462 H 1 noname 0.0251 44 H18 3.6661 -0.8015 0.6057 H 1 noname 0.0251 45 H19 3.2866 0.8858 -2.0161 H 1 noname 0.2213 46 H20 5.1993 3.4292 1.4599 H 1 noname 0.0574 47 H21 5.5467 1.6684 3.0774 H 1 noname 0.0288 48 H22 6.9412 1.0819 2.1394 H 1 noname 0.0288 49 H23 6.6634 3.8636 3.3650 H 1 noname 0.0264 50 H24 8.0579 3.2771 2.4270 H 1 noname 0.0264 51 H25 8.4844 3.0964 4.8630 H 1 noname 0.0230 52 H26 7.0380 2.0744 5.0405 H 1 noname 0.0230 53 H27 8.4324 1.4879 4.1025 H 1 noname 0.0230 54 H28 7.5778 2.2833 -2.2740 H 1 noname 0.0570 55 H29 8.4922 3.7341 -1.7973 H 1 noname 0.0570 56 H30 7.6209 3.9508 -4.1087 H 1 noname 0.0254 57 H31 5.9638 3.7056 -3.5071 H 1 noname 0.0254 58 H32 6.8781 5.1565 -3.0303 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1