@MOLECULE 119026067 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.3465 6.4938 3.3388 O.3 1 noname -0.2172 2 O2 2.1151 4.6182 3.1434 O.2 1 noname -0.2569 3 N1 2.1321 -2.3079 1.2826 N.3 1 noname -0.1347 4 N2 1.7066 2.9258 -0.0806 N.2 1 noname -0.1798 5 N3 1.9541 3.7924 0.7417 N.2 1 noname -0.1612 6 C1 1.2530 -2.5889 2.3486 C.3 1 noname 0.0002 7 C2 3.4564 -2.5838 1.6803 C.3 1 noname 0.0002 8 C3 2.0270 -1.0152 0.9459 C.2 1 noname -0.0197 9 C4 2.8398 -0.0689 1.5592 C.2 1 noname -0.0489 10 C5 1.1052 -0.6204 -0.0166 C.2 1 noname -0.0489 11 C6 4.4103 -2.2789 0.5236 C.3 1 noname -0.0520 12 C7 1.3730 -4.0649 2.7331 C.3 1 noname -0.0520 13 C8 2.7308 1.2720 1.2099 C.2 1 noname -0.0075 14 C9 0.9962 0.7206 -0.3659 C.2 1 noname -0.0075 15 C10 1.8090 1.6668 0.2473 C.2 1 noname -0.0228 16 C11 1.8517 5.0513 0.4138 C.2 1 noname 0.0576 17 C12 2.1337 6.0387 1.3507 C.2 1 noname 0.0463 18 C13 1.4608 5.4050 -0.8724 C.2 1 noname 0.0083 19 C14 2.0246 7.3797 1.0014 C.2 1 noname 0.0072 20 C15 1.3518 6.7459 -1.2217 C.2 1 noname -0.0227 21 C16 1.6337 7.7333 -0.2848 C.2 1 noname -0.0353 22 C17 2.5246 5.6851 2.6368 C.2 1 noname 0.0978 23 H1 0.2293 -2.3756 2.0412 H 1 noname 0.0431 24 H2 1.5117 -1.9678 3.2062 H 1 noname 0.0431 25 H3 3.5419 -3.6354 1.9542 H 1 noname 0.0431 26 H4 3.7151 -1.9628 2.5379 H 1 noname 0.0431 27 H5 3.5163 -0.3586 2.2655 H 1 noname 0.0640 28 H6 0.5087 -1.3148 -0.4667 H 1 noname 0.0640 29 H7 0.6934 -4.2821 3.5572 H 1 noname 0.0243 30 H8 1.1143 -4.6859 1.8755 H 1 noname 0.0243 31 H9 2.3968 -4.2782 3.0405 H 1 noname 0.0243 32 H10 5.4340 -2.4923 0.8310 H 1 noname 0.0243 33 H11 4.1516 -2.9000 -0.3340 H 1 noname 0.0243 34 H12 4.3248 -1.2274 0.2497 H 1 noname 0.0243 35 H13 3.3273 1.9664 1.6599 H 1 noname 0.0646 36 H14 0.3197 1.0102 -1.0723 H 1 noname 0.0646 37 H15 1.2539 4.6804 -1.5599 H 1 noname 0.0646 38 H16 2.2315 8.1042 1.6889 H 1 noname 0.0631 39 H17 1.0649 7.0054 -2.1655 H 1 noname 0.0623 40 H18 1.5537 8.7173 -0.5411 H 1 noname 0.0622 41 H19 3.2888 6.5216 4.3167 H 1 noname 0.2216 @BOND 1 1 22 1 2 1 41 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 5 2 8 4 15 1 9 5 16 1 10 6 12 1 11 6 23 1 12 6 24 1 13 7 11 1 14 7 25 1 15 7 26 1 16 8 9 2 17 8 10 1 18 9 13 1 19 9 27 1 20 10 14 2 21 10 28 1 22 11 32 1 23 11 33 1 24 11 34 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 15 2 29 13 35 1 30 14 15 1 31 14 36 1 32 16 17 1 33 16 18 2 34 17 19 2 35 17 22 1 36 18 20 1 37 18 37 1 38 19 21 1 39 19 38 1 40 20 21 2 41 20 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1