@MOLECULE 71587744 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.8759 3.1804 0.3625 O.2 1 noname -0.2977 2 N1 6.1334 1.7163 -1.9446 N.3 1 noname -0.3028 3 C1 1.1680 4.2221 -2.4339 C.3 1 noname -0.0130 4 C2 1.3444 2.9353 -1.5618 C.3 1 noname 0.0245 5 C3 -0.2616 4.5284 -0.8347 C.3 1 noname -0.0220 6 C4 0.9337 5.3143 -1.3760 C.3 1 noname -0.0399 7 C5 0.3141 3.1502 -0.4275 C.3 1 noname -0.0366 8 C6 -0.1417 4.2897 -3.0579 C.2 1 noname -0.0846 9 C7 -1.0158 4.4523 -2.0633 C.2 1 noname -0.0848 10 C8 2.6640 2.7552 -0.7938 C.2 1 noname 0.1361 11 C9 3.6688 1.9959 -1.6245 C.3 1 noname 0.0192 12 C10 5.0675 2.2001 -1.0072 C.3 1 noname 0.0051 13 C11 7.3613 1.4836 -1.1113 C.3 1 noname -0.0018 14 C12 6.2595 2.5430 -3.2103 C.3 1 noname -0.0018 15 C13 8.7407 1.7736 -1.7551 C.3 1 noname -0.0403 16 C14 7.3613 3.6257 -3.1900 C.3 1 noname -0.0403 17 C15 8.7208 3.0153 -2.7129 C.3 1 noname -0.0509 18 H1 1.9875 4.4498 -3.1385 H 1 noname 0.0353 19 H2 1.0776 2.0321 -2.1380 H 1 noname 0.0389 20 H3 -0.7612 5.0122 0.0022 H 1 noname 0.0346 21 H4 0.5805 6.2228 -1.8638 H 1 noname 0.0279 22 H5 1.7494 5.4945 -0.6758 H 1 noname 0.0279 23 H6 -0.4679 2.3943 -0.4989 H 1 noname 0.0280 24 H7 0.8178 3.2176 0.5368 H 1 noname 0.0280 25 H8 -0.3446 4.2276 -4.0249 H 1 noname 0.0575 26 H9 -2.0001 4.5101 -2.1515 H 1 noname 0.0575 27 H10 3.4194 0.9348 -1.6161 H 1 noname 0.0359 28 H11 3.6160 2.2755 -2.6767 H 1 noname 0.0359 29 H12 5.1336 1.6515 -0.0676 H 1 noname 0.0435 30 H13 5.2347 3.2652 -0.8469 H 1 noname 0.0435 31 H14 7.2745 2.0344 -0.1747 H 1 noname 0.0430 32 H15 7.3367 0.4566 -0.7469 H 1 noname 0.0430 33 H16 5.2995 3.0059 -3.4391 H 1 noname 0.0430 34 H17 6.5874 1.8486 -3.9838 H 1 noname 0.0430 35 H18 7.0678 4.4303 -2.5159 H 1 noname 0.0279 36 H19 7.4668 4.0917 -4.1697 H 1 noname 0.0279 37 H20 9.0764 0.8951 -2.3061 H 1 noname 0.0279 38 H21 9.4926 1.9137 -0.9785 H 1 noname 0.0279 39 H22 9.3537 2.8171 -3.5779 H 1 noname 0.0267 40 H23 9.2009 3.8335 -2.1759 H 1 noname 0.0267 @BOND 1 1 10 2 2 2 12 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 6 1 7 3 8 1 8 3 18 1 9 4 7 1 10 4 10 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 20 1 16 6 21 1 17 6 22 1 18 7 23 1 19 7 24 1 20 8 9 2 21 8 25 1 22 9 26 1 23 10 11 1 24 11 12 1 25 11 27 1 26 11 28 1 27 12 29 1 28 12 30 1 29 13 15 1 30 13 31 1 31 13 32 1 32 14 16 1 33 14 33 1 34 14 34 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 17 1 39 16 35 1 40 16 36 1 41 17 39 1 42 17 40 1 @SUBSTRUCTURE 1 noname 1