@MOLECULE 76968584 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9903 -1.7588 -0.2262 O.2 1 noname -0.2931 2 O2 -0.4220 -1.1763 1.6545 O.3 1 noname -0.2671 3 N1 -3.5155 -5.5214 3.5295 N.3 1 noname -0.2954 4 N2 -2.5718 -3.0823 0.9339 N.3 1 noname -0.0744 5 N3 -0.5678 0.2887 -3.6291 N.2 1 noname -0.2422 6 N4 1.2210 0.8111 -2.4936 N.2 1 noname -0.2605 7 N5 0.6161 0.8291 -3.6434 N.3 1 noname 0.0385 8 C1 -2.6750 -4.6601 2.6967 C.3 1 noname 0.0230 9 C2 -1.9915 -3.8488 3.8195 C.3 1 noname -0.0350 10 C3 -1.5488 -4.8888 4.8423 C.3 1 noname -0.0388 11 C4 -2.6692 -5.9124 4.6833 C.3 1 noname -0.0011 12 C5 -3.5137 -3.7445 1.7618 C.3 1 noname 0.0187 13 C6 -3.9866 -6.6944 2.7753 C.3 1 noname 0.0164 14 C7 -4.8747 -7.5290 3.5195 C.2 1 noname -0.0860 15 C8 -2.8112 -2.0275 0.1050 C.2 1 noname 0.0259 16 C9 -1.7280 -1.2512 -0.4461 C.2 1 noname 0.0403 17 C10 -5.3409 -8.6513 2.9932 C.2 1 noname -0.0934 18 C11 -0.5451 -0.8970 0.3133 C.2 1 noname 0.0580 19 C12 -1.8291 -0.8279 -1.7941 C.2 1 noname 0.0497 20 C13 -0.7628 -0.1429 -2.3805 C.2 1 noname 0.0486 21 C14 0.4904 -0.1566 -0.3064 C.2 1 noname 0.0475 22 C15 0.3818 0.1890 -1.6608 C.2 1 noname 0.0580 23 C16 0.3372 -2.3525 1.9172 C.3 1 noname 0.0423 24 H1 -1.9067 -5.2285 2.1096 H 1 noname 0.0480 25 H2 -2.7181 -3.1766 4.2760 H 1 noname 0.0283 26 H3 -1.1652 -3.2385 3.4549 H 1 noname 0.0283 27 H4 -1.5909 -4.4563 5.8419 H 1 noname 0.0280 28 H5 -0.5911 -5.3231 4.5555 H 1 noname 0.0280 29 H6 -3.2755 -5.9309 5.5889 H 1 noname 0.0430 30 H7 -2.2424 -6.9058 4.5453 H 1 noname 0.0430 31 H8 -4.1705 -4.3586 1.1456 H 1 noname 0.0449 32 H9 -4.1726 -3.0515 2.2847 H 1 noname 0.0449 33 H10 -4.4789 -6.3644 1.8606 H 1 noname 0.0474 34 H11 -3.1523 -7.3049 2.4297 H 1 noname 0.0474 35 H12 -1.6404 -3.3517 1.0002 H 1 noname 0.1313 36 H13 -5.1007 -7.2719 4.4532 H 1 noname 0.0583 37 H14 -5.9207 -9.2216 3.5509 H 1 noname 0.0535 38 H15 -5.1188 -8.9425 2.0643 H 1 noname 0.0535 39 H16 -2.6589 -1.0387 -2.3553 H 1 noname 0.0655 40 H17 1.3293 0.1323 0.2192 H 1 noname 0.0674 41 H18 1.0212 1.2027 -4.4379 H 1 noname 0.1989 42 H19 0.3952 -2.5146 2.9936 H 1 noname 0.0535 43 H20 -0.1452 -3.2091 1.4463 H 1 noname 0.0535 44 H21 1.3425 -2.2340 1.5129 H 1 noname 0.0535 @BOND 1 1 15 2 2 2 18 1 3 2 23 1 4 3 8 1 5 3 11 1 6 3 13 1 7 4 12 1 8 4 15 1 9 4 35 1 10 5 7 1 11 5 20 2 12 6 7 1 13 6 22 2 14 7 41 1 15 8 9 1 16 8 12 1 17 8 24 1 18 9 10 1 19 9 25 1 20 9 26 1 21 10 11 1 22 10 27 1 23 10 28 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 33 1 30 13 34 1 31 14 17 2 32 14 36 1 33 15 16 1 34 16 18 1 35 16 19 2 36 17 37 1 37 17 38 1 38 18 21 2 39 19 20 1 40 19 39 1 41 20 22 1 42 21 22 1 43 21 40 1 44 23 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1