@MOLECULE 50341039 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 2.8577 -1.3522 1.2069 N.2 1 noname -0.2233 2 C1 3.1491 -0.4610 0.2083 C.2 1 noname 0.1040 3 C2 3.8466 -2.0995 1.7600 C.2 1 noname 0.0931 4 N2 4.4424 -0.2835 -0.2182 N.2 1 noname -0.2441 5 N3 2.1270 0.2207 -0.3904 N.3 1 noname -0.0012 6 N4 5.1136 -1.9228 1.2943 N.2 1 noname -0.2523 7 N5 3.5842 -2.9827 2.7331 N.3 1 noname -0.0767 8 C3 5.4433 -1.0287 0.3205 C.2 1 noname 0.0654 9 C4 0.9511 0.5776 0.1815 C.2 1 noname 0.0107 10 C5 2.1005 0.7415 -1.6377 C.2 1 noname -0.0681 11 C6 6.8241 -0.8763 -0.1288 C.3 1 noname 0.0700 12 N6 0.1429 1.2411 -0.6755 N.2 1 noname -0.2338 13 N7 0.6868 0.5311 1.5199 N.3 1 noname 0.0148 14 C7 0.8502 1.3928 -1.7948 C.2 1 noname 0.0066 15 C8 3.0261 0.6556 -2.7282 C.2 1 noname -0.0358 16 C9 0.5598 1.6608 2.2785 C.2 1 noname -0.0163 17 C10 0.4445 2.0182 -3.0047 C.2 1 noname -0.0099 18 C11 2.6129 1.2236 -3.9690 C.2 1 noname -0.0472 19 C12 0.2177 1.5129 3.6558 C.2 1 noname -0.0265 20 C13 0.7638 2.9614 1.6874 C.2 1 noname -0.0424 21 C14 1.3535 1.8941 -4.0971 C.2 1 noname -0.0437 22 C15 0.0776 2.7345 4.3648 C.2 1 noname -0.0597 23 C16 0.6097 4.1673 2.3791 C.2 1 noname -0.0296 24 N8 -0.2163 2.9951 5.6393 N.3 1 noname -0.0250 25 C17 0.2588 3.9757 3.7235 C.2 1 noname -0.0165 26 N9 -0.2238 4.2890 5.7801 N.2 1 noname -0.2973 27 C18 0.0556 4.9680 4.6507 C.2 1 noname 0.0215 28 H1 4.3299 -3.3155 3.3275 H 1 noname 0.1273 29 H2 2.6408 -3.3155 2.8720 H 1 noname 0.1273 30 H3 7.4820 -0.8037 0.7371 H 1 noname 0.0312 31 H4 7.1081 -1.7404 -0.7295 H 1 noname 0.0312 32 H5 6.9129 0.0288 -0.7295 H 1 noname 0.0312 33 H6 0.5815 -0.3699 1.9640 H 1 noname 0.1370 34 H7 4.0006 0.1798 -2.6188 H 1 noname 0.0643 35 H8 -0.4995 2.5564 -3.0891 H 1 noname 0.0645 36 H9 3.2709 1.1437 -4.8343 H 1 noname 0.0623 37 H10 0.0745 0.5417 4.1296 H 1 noname 0.0659 38 H11 1.0562 3.0388 0.6403 H 1 noname 0.0639 39 H12 1.0771 2.3251 -5.0594 H 1 noname 0.0623 40 H13 0.7475 5.1469 1.9215 H 1 noname 0.0630 41 H14 -0.4017 2.3263 6.3730 H 1 noname 0.1754 42 H15 0.1049 6.0490 4.5198 H 1 noname 0.0863 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 12 14 1 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 2 32 7 28 1 33 7 29 1 34 11 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 21 39 1 44 23 40 1 45 24 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1