@MOLECULE 71108643 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0893 -0.4913 -1.2474 O.2 1 noname -0.2901 2 O2 3.7541 -2.5674 5.1327 O.3 1 noname -0.3707 3 O3 2.9300 -1.5295 1.9067 O.2 1 noname -0.2861 4 N1 -3.0625 -1.6918 0.7009 N.3 1 noname -0.0652 5 N2 1.7681 -3.1421 3.2630 N.3 1 noname -0.0601 6 C1 -0.9084 -2.4757 0.4378 C.3 1 noname -0.0046 7 C2 -0.9960 -0.9576 -0.0757 C.3 1 noname 0.0980 8 C3 -2.2150 -2.6733 1.2480 C.3 1 noname 0.0103 9 C4 0.3969 -3.1356 1.0111 C.3 1 noname -0.0342 10 C5 -2.4659 -0.9933 -0.2773 C.2 1 noname 0.0496 11 C6 -0.2762 -0.6418 -1.3882 C.2 1 noname -0.0464 12 C7 -0.7664 0.1650 0.9720 C.2 1 noname -0.0464 13 C8 0.5223 -3.3724 2.5507 C.3 1 noname 0.0063 14 C9 -4.3592 -1.4527 1.2180 C.3 1 noname 0.0030 15 C10 -1.4516 1.4179 1.0335 C.2 1 noname -0.0517 16 C11 0.4142 0.6020 -1.6275 C.2 1 noname -0.0517 17 C12 -0.3138 -1.5482 -2.5085 C.2 1 noname -0.0517 18 C13 0.3001 0.0299 1.8970 C.2 1 noname -0.0517 19 C14 -4.2826 -0.3894 2.3155 C.3 1 noname -0.0519 20 C15 1.8703 -4.0260 4.4195 C.3 1 noname 0.0294 21 C16 2.8200 -2.2340 2.9376 C.2 1 noname 0.0556 22 C17 0.9746 0.9319 -2.8840 C.2 1 noname -0.0591 23 C18 -1.0692 2.4651 1.9273 C.2 1 noname -0.0591 24 C19 0.2565 -1.2274 -3.7652 C.2 1 noname -0.0591 25 C20 0.7249 1.0512 2.7732 C.2 1 noname -0.0591 26 C21 3.2354 -3.9182 5.1739 C.3 1 noname 0.0606 27 C22 0.8921 0.0188 -3.9569 C.2 1 noname -0.0613 28 C23 0.0398 2.2811 2.7919 C.2 1 noname -0.0613 29 C24 4.0366 -2.1222 3.7896 C.3 1 noname 0.1204 30 H1 -1.0511 -3.1411 -0.4164 H 1 noname 0.0334 31 H2 -2.6242 -3.6624 1.0420 H 1 noname 0.0439 32 H3 -2.1266 -2.5185 2.3233 H 1 noname 0.0439 33 H4 0.5947 -4.0682 0.4827 H 1 noname 0.0283 34 H5 1.2384 -2.5133 0.7066 H 1 noname 0.0283 35 H6 -0.2903 -2.8591 3.0646 H 1 noname 0.0435 36 H7 0.2357 -4.4044 2.7533 H 1 noname 0.0435 37 H8 -5.0106 -1.1023 0.4174 H 1 noname 0.0432 38 H9 -4.7602 -2.3767 1.6346 H 1 noname 0.0432 39 H10 -2.2291 1.6074 0.4039 H 1 noname 0.0625 40 H11 0.5246 1.3184 -0.9135 H 1 noname 0.0625 41 H12 -0.7668 -2.4553 -2.4607 H 1 noname 0.0625 42 H13 0.8009 -0.8070 1.9427 H 1 noname 0.0625 43 H14 -5.2805 -0.2055 2.7134 H 1 noname 0.0243 44 H15 -3.8815 0.5345 1.8989 H 1 noname 0.0243 45 H16 -3.6311 -0.7399 3.1160 H 1 noname 0.0243 46 H17 1.0551 -3.8147 5.1114 H 1 noname 0.0459 47 H18 1.6615 -5.0533 4.1210 H 1 noname 0.0459 48 H19 1.4387 1.8307 -3.0145 H 1 noname 0.0622 49 H20 -1.5915 3.3410 1.9435 H 1 noname 0.0622 50 H21 0.2077 -1.8976 -4.5326 H 1 noname 0.0622 51 H22 1.5236 0.8993 3.3893 H 1 noname 0.0622 52 H23 3.1023 -4.2248 6.2114 H 1 noname 0.0580 53 H24 3.9464 -4.5516 4.6435 H 1 noname 0.0580 54 H25 1.2894 0.2577 -4.8655 H 1 noname 0.0622 55 H26 0.3369 3.0292 3.4184 H 1 noname 0.0622 56 H27 4.3695 -1.0845 3.8133 H 1 noname 0.0664 57 H28 4.8241 -2.7067 3.3138 H 1 noname 0.0664 @BOND 1 1 10 2 2 2 26 1 3 2 29 1 4 3 21 2 5 4 8 1 6 4 10 1 7 4 14 1 8 5 13 1 9 5 20 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 30 1 15 7 10 1 16 7 11 1 17 7 12 1 18 8 31 1 19 8 32 1 20 9 13 1 21 9 33 1 22 9 34 1 23 11 16 2 24 11 17 1 25 12 15 2 26 12 18 1 27 13 35 1 28 13 36 1 29 14 19 1 30 14 37 1 31 14 38 1 32 15 23 1 33 15 39 1 34 16 22 1 35 16 40 1 36 17 24 2 37 17 41 1 38 18 25 2 39 18 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 26 1 44 20 46 1 45 20 47 1 46 21 29 1 47 22 27 2 48 22 48 1 49 23 28 2 50 23 49 1 51 24 27 1 52 24 50 1 53 25 28 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1