@MOLECULE 57832067 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6675 -4.1883 1.1117 O.2 1 noname -0.2965 2 O2 -0.0473 2.6803 5.7306 O.2 1 noname -0.2926 3 O3 -5.6877 -7.4221 0.4777 O.2 1 noname -0.2901 4 O4 -6.2984 -3.2366 -0.6497 O.2 1 noname -0.2901 5 N1 -2.2316 -4.0526 2.7743 N.3 1 noname -0.0801 6 N2 -5.2944 -5.1849 0.0742 N.3 1 noname 0.0777 7 N3 -2.8807 2.3471 6.3353 N.3 1 noname -0.3203 8 N4 -0.5893 1.5609 3.8713 N.3 1 noname -0.0854 9 C1 -1.7929 -1.0238 4.8054 C.3 1 noname -0.0501 10 C2 -2.5653 -2.0144 3.9109 C.3 1 noname -0.0401 11 C3 -2.7216 0.1741 5.1648 C.3 1 noname -0.0294 12 C4 -1.5801 -3.1534 3.6106 C.3 1 noname 0.0027 13 C5 -1.9566 1.2797 5.9444 C.3 1 noname 0.0786 14 C6 -2.8951 -4.7608 0.5398 C.3 1 noname 0.0350 15 C7 -4.3740 -4.7821 1.0618 C.3 1 noname 0.0225 16 C8 -1.8572 -4.3231 1.5016 C.2 1 noname 0.0378 17 C9 -0.8335 1.8860 5.1658 C.2 1 noname 0.0410 18 C10 -5.5783 -6.4350 -0.2799 C.2 1 noname 0.0610 19 C11 -5.8783 -4.3995 -0.8268 C.2 1 noname 0.0610 20 C12 -6.0135 -5.1413 -1.9392 C.2 1 noname 0.0627 21 C13 -5.8248 -6.4037 -1.6004 C.2 1 noname 0.0627 22 H1 -1.4636 -1.4620 5.7623 H 1 noname 0.0268 23 H2 -0.8685 -0.7463 4.2714 H 1 noname 0.0268 24 H3 -3.4204 -2.4089 4.4597 H 1 noname 0.0279 25 H4 -2.9021 -1.5606 2.9789 H 1 noname 0.0279 26 H5 -3.5578 -0.1822 5.7663 H 1 noname 0.0287 27 H6 -3.0959 0.6184 4.2426 H 1 noname 0.0287 28 H7 -1.3083 -3.6533 4.5402 H 1 noname 0.0432 29 H8 -0.7017 -2.7658 3.0944 H 1 noname 0.0432 30 H9 -1.5821 0.8154 6.8688 H 1 noname 0.0559 31 H10 -3.0619 -4.4194 3.1100 H 1 noname 0.1309 32 H11 -2.8366 -4.1498 -0.3610 H 1 noname 0.0374 33 H12 -2.6205 -5.7409 0.1498 H 1 noname 0.0374 34 H13 -4.6444 -3.7918 1.4281 H 1 noname 0.0446 35 H14 -4.3709 -5.4992 1.8827 H 1 noname 0.0446 36 H15 -3.6144 1.9607 6.9327 H 1 noname 0.1191 37 H16 -3.3025 2.7559 5.4989 H 1 noname 0.1191 38 H17 -6.1660 -4.7987 -2.8471 H 1 noname 0.0676 39 H18 -5.8090 -7.1738 -2.2094 H 1 noname 0.0676 40 H19 -1.2479 0.9913 3.4081 H 1 noname 0.1271 41 H20 0.2180 1.8411 3.4099 H 1 noname 0.1271 @BOND 1 1 16 2 2 2 17 2 3 3 18 2 4 4 19 2 5 5 12 1 6 5 16 1 7 5 31 1 8 6 15 1 9 6 18 1 10 6 19 1 11 13 7 1 12 7 36 1 13 7 37 1 14 8 17 1 15 8 40 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 22 1 20 9 23 1 21 10 12 1 22 10 24 1 23 10 25 1 24 11 13 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 17 1 30 13 30 1 31 14 15 1 32 14 16 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 18 21 1 38 19 20 1 39 20 21 2 40 20 38 1 41 21 39 1 @SUBSTRUCTURE 1 noname 1