@MOLECULE 111734 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.6028 1.9669 0.3631 O.3 1 noname -0.3799 2 C1 1.4323 0.8743 -0.0464 C.3 1 noname 0.0546 3 C2 -0.5320 1.1097 0.5120 C.3 1 noname 0.0546 4 C3 0.3007 -0.1187 0.1721 C.3 1 noname 0.0196 5 C4 0.5398 -0.9772 1.4561 C.3 1 noname -0.0298 6 C5 -0.1235 -0.7838 -1.1738 C.3 1 noname -0.0298 7 C6 0.2954 -2.5116 1.2770 C.3 1 noname 0.0052 8 C7 0.2963 -2.2761 -1.2224 C.3 1 noname 0.0052 9 N1 -0.1937 -2.9236 -0.0357 N.3 1 noname -0.0900 10 C8 -1.1620 -3.8868 -0.2135 C.2 1 noname 0.0563 11 N2 -0.8925 -5.0049 -0.9700 N.2 1 noname -0.2405 12 C9 -2.4653 -3.7010 0.3458 C.2 1 noname 0.0226 13 C10 -1.8286 -5.9647 -1.2330 C.2 1 noname 0.0409 14 C11 -2.7769 -2.6714 1.0842 C.1 1 noname -0.0112 15 C12 -3.4219 -4.6968 0.0479 C.2 1 noname 0.0318 16 N3 -3.0769 -5.7751 -0.7180 N.2 1 noname -0.2612 17 C13 -3.0235 -1.7252 1.7637 C.1 1 noname -0.0264 18 C14 -4.7837 -4.5738 0.5599 C.3 1 noname 0.0469 19 C15 -3.3047 -0.7085 2.4811 C.2 1 noname -0.0258 20 C16 -4.8776 -5.2532 1.9276 C.3 1 noname -0.0597 21 C17 -3.6752 0.5168 1.8555 C.2 1 noname 0.0130 22 C18 -3.2528 -0.8134 3.9094 C.2 1 noname -0.0243 23 N4 -3.9712 1.5838 2.6742 N.2 1 noname -0.2633 24 C19 -3.5689 0.3112 4.7342 C.2 1 noname -0.0315 25 C20 -3.9300 1.5150 4.0632 C.2 1 noname 0.0173 26 N5 -4.2361 2.6023 4.7841 N.3 1 noname -0.1209 27 H1 1.6709 0.9703 -1.1056 H 1 noname 0.0573 28 H2 2.2305 0.7257 0.6808 H 1 noname 0.0573 29 H3 -0.8465 1.0944 1.5555 H 1 noname 0.0573 30 H4 -1.2580 1.3215 -0.2730 H 1 noname 0.0573 31 H5 1.6005 -0.8737 1.6846 H 1 noname 0.0287 32 H6 -0.2078 -0.6430 2.1755 H 1 noname 0.0287 33 H7 -1.2132 -0.7722 -1.1946 H 1 noname 0.0287 34 H8 0.4421 -0.2817 -1.9587 H 1 noname 0.0287 35 H9 1.2675 -2.9974 1.3619 H 1 noname 0.0435 36 H10 -0.5112 -2.7837 1.9576 H 1 noname 0.0435 37 H11 -0.2245 -2.7505 -2.0542 H 1 noname 0.0435 38 H12 1.3833 -2.3274 -1.1594 H 1 noname 0.0435 39 H13 -1.5894 -6.8453 -1.8291 H 1 noname 0.1062 40 H14 -4.9524 -3.5074 0.7097 H 1 noname 0.0329 41 H15 -5.4150 -5.1339 -0.1300 H 1 noname 0.0329 42 H16 -4.8687 -6.3353 1.7971 H 1 noname 0.0234 43 H17 -4.0277 -4.9541 2.5410 H 1 noname 0.0234 44 H18 -5.8035 -4.9541 2.4190 H 1 noname 0.0234 45 H19 -3.7310 0.6354 0.7734 H 1 noname 0.0853 46 H20 -2.9698 -1.7583 4.3732 H 1 noname 0.0637 47 H21 -3.5362 0.2536 5.8222 H 1 noname 0.0656 48 H22 -3.5094 3.2491 5.0558 H 1 noname 0.1257 49 H23 -5.1934 2.7752 5.0558 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 2 18 14 17 3 19 15 18 1 20 15 16 1 21 17 19 1 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 24 47 1 51 26 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1