@MOLECULE 127378 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6414 -2.6614 1.8898 O.2 1 noname -0.2509 2 C1 1.6177 -1.4204 2.0379 C.2 1 noname 0.1315 3 N1 1.7613 -0.5194 1.0270 N.3 1 noname -0.0966 4 N2 1.4475 -0.7981 3.2134 N.3 1 noname -0.1028 5 C2 1.6859 0.6989 1.5843 C.2 1 noname 0.0661 6 C3 1.9216 -0.7793 -0.3914 C.3 1 noname 0.0280 7 C4 1.5227 0.5132 2.9542 C.2 1 noname 0.0538 8 C5 1.2326 -1.4027 4.4690 C.3 1 noname 0.0008 9 C6 1.7207 2.0057 1.0394 C.2 1 noname 0.0543 10 C7 3.4076 -0.6236 -0.8804 C.3 1 noname -0.0129 11 C8 1.0827 -1.9773 -0.9609 C.3 1 noname -0.0129 12 C9 1.4797 1.5980 3.8570 C.2 1 noname 0.0381 13 N3 1.7232 2.2915 -0.2798 N.2 1 noname -0.2167 14 C10 1.6962 3.0792 1.9806 C.2 1 noname 0.0277 15 C11 3.8494 -1.7160 -1.8962 C.3 1 noname 0.0482 16 C12 1.9874 -3.2348 -1.0491 C.3 1 noname 0.0482 17 N4 1.5929 2.8383 3.3063 N.2 1 noname -0.2297 18 C13 1.7058 3.5817 -0.7496 C.2 1 noname 0.0260 19 C14 1.7266 4.4264 1.5413 C.2 1 noname 0.0049 20 O2 3.2849 -3.0497 -1.7013 O.3 1 noname -0.3811 21 C15 1.6599 3.8034 -2.1644 C.2 1 noname -0.0106 22 C16 1.7340 4.6827 0.1655 C.2 1 noname -0.0018 23 C17 2.2629 2.8616 -3.0539 C.2 1 noname 0.0294 24 C18 1.0094 4.9653 -2.7371 C.2 1 noname -0.0064 25 N5 2.1978 3.1218 -4.3923 N.2 1 noname -0.2195 26 C19 0.9596 5.2279 -4.1208 C.2 1 noname 0.0114 27 C20 1.5867 4.2444 -4.9314 C.2 1 noname 0.0652 28 O3 1.5881 4.4077 -6.2715 O.3 1 noname -0.2437 29 C21 2.7451 5.1342 -6.6586 C.3 1 noname 0.0440 30 H1 1.3854 0.0828 -0.7880 H 1 noname 0.0478 31 H2 1.2515 -2.4868 4.3582 H 1 noname 0.0404 32 H3 2.0173 -1.0942 5.1598 H 1 noname 0.0404 33 H4 0.2628 -1.0942 4.8595 H 1 noname 0.0404 34 H5 3.4484 0.3193 -1.4258 H 1 noname 0.0306 35 H6 4.0322 -0.7711 0.0006 H 1 noname 0.0306 36 H7 0.3072 -2.2011 -0.2283 H 1 noname 0.0306 37 H8 0.8081 -1.7176 -1.9832 H 1 noname 0.0306 38 H9 1.3638 1.4826 4.9347 H 1 noname 0.0857 39 H10 3.4673 -1.4075 -2.8693 H 1 noname 0.0566 40 H11 4.9202 -1.8592 -1.7516 H 1 noname 0.0566 41 H12 2.2404 -3.5068 -0.0243 H 1 noname 0.0566 42 H13 1.4664 -3.9469 -1.6891 H 1 noname 0.0566 43 H14 1.7439 5.2534 2.2512 H 1 noname 0.0646 44 H15 1.7611 5.7145 -0.1847 H 1 noname 0.0646 45 H16 2.7663 1.9560 -2.7156 H 1 noname 0.0847 46 H17 0.5251 5.6905 -2.0831 H 1 noname 0.0631 47 H18 0.4771 6.1158 -4.5293 H 1 noname 0.0667 48 H19 3.2784 5.4691 -5.7689 H 1 noname 0.0535 49 H20 3.3958 4.4919 -7.2520 H 1 noname 0.0535 50 H21 2.4492 5.9993 -7.2520 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 26 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1