@MOLECULE 245485 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.2702 7.0409 -2.7320 O.2 1 noname -0.2523 2 C1 0.7253 5.9268 -2.5760 C.2 1 noname 0.1274 3 N1 0.6841 5.2474 -1.4003 N.3 1 noname -0.1055 4 N2 0.1001 5.2389 -3.5518 N.3 1 noname -0.1114 5 C2 -0.0233 4.1163 -1.6456 C.2 1 noname 0.0283 6 C3 1.2758 5.5944 -0.1166 C.3 1 noname 0.0284 7 C4 -0.3377 4.1067 -3.0050 C.2 1 noname 0.0312 8 C5 -0.4600 3.0448 -0.8430 C.2 1 noname 0.0151 9 C6 1.5178 7.0596 0.2797 C.3 1 noname -0.0099 10 C7 2.7730 5.2781 0.0226 C.3 1 noname -0.0099 11 C8 -1.0063 3.0266 -3.6124 C.2 1 noname 0.0256 12 C9 -1.1203 1.9373 -1.4844 C.2 1 noname 0.0406 13 C10 -0.3215 3.0141 0.5540 C.2 1 noname -0.0109 14 C11 3.0256 6.7754 0.2399 C.3 1 noname 0.0603 15 N3 -1.3450 1.9872 -2.8148 N.2 1 noname -0.2402 16 C12 -1.6055 0.7862 -0.8261 C.2 1 noname -0.0080 17 C13 -0.8315 1.9014 1.2995 C.2 1 noname -0.0326 18 O2 3.6632 7.3876 -0.8791 O.3 1 noname -0.3812 19 C14 -1.4415 0.8097 0.5723 C.2 1 noname -0.0275 20 C15 -0.7516 1.8770 2.7498 C.2 1 noname -0.0208 21 C16 5.0507 7.0866 -0.8563 C.3 1 noname 0.0359 22 C17 -1.2618 0.7744 3.5285 C.2 1 noname 0.0165 23 C18 -0.1611 2.9523 3.5188 C.2 1 noname -0.0199 24 N4 -1.1625 0.7940 4.8903 N.2 1 noname -0.2232 25 C19 -0.0484 2.9924 4.9258 C.2 1 noname 0.0074 26 C20 -0.5855 1.8440 5.5731 C.2 1 noname 0.0575 27 O3 -0.5272 1.7797 6.9203 O.3 1 noname -0.2422 28 C21 0.6858 1.1542 7.3123 C.3 1 noname 0.0563 29 C22 0.7519 1.0813 8.8391 C.3 1 noname -0.0162 30 C23 2.0589 0.4072 9.2615 C.3 1 noname -0.0002 31 N5 2.1220 0.3376 10.7204 N.3 1 noname -0.3092 32 C24 3.3709 -0.3065 11.1240 C.3 1 noname -0.0136 33 C25 0.9891 -0.4394 11.2207 C.3 1 noname -0.0136 34 H1 -0.0185 5.5199 -4.5147 H 1 noname 0.1386 35 H2 0.4877 5.0438 0.3970 H 1 noname 0.0478 36 H3 1.2264 7.7355 -0.5242 H 1 noname 0.0309 37 H4 1.1829 7.2494 1.2995 H 1 noname 0.0309 38 H5 2.9701 4.7128 0.9335 H 1 noname 0.0309 39 H6 3.1922 4.9453 -0.9269 H 1 noname 0.0309 40 H7 -1.2553 2.9960 -4.6732 H 1 noname 0.0857 41 H8 0.1763 3.8449 1.0541 H 1 noname 0.0636 42 H9 3.6990 7.1359 1.0175 H 1 noname 0.0603 43 H10 -2.0672 -0.0491 -1.3525 H 1 noname 0.0645 44 H11 -1.8047 -0.0605 1.1190 H 1 noname 0.0629 45 H12 5.3896 7.0131 0.1770 H 1 noname 0.0529 46 H13 5.2251 6.1381 -1.3643 H 1 noname 0.0529 47 H14 5.6025 7.8776 -1.3643 H 1 noname 0.0529 48 H15 -1.7350 -0.0969 3.0758 H 1 noname 0.0846 49 H16 0.2375 3.8160 2.9866 H 1 noname 0.0631 50 H17 0.4076 3.8265 5.4591 H 1 noname 0.0667 51 H18 0.6253 0.1360 6.9280 H 1 noname 0.0573 52 H19 1.4793 1.8191 6.9713 H 1 noname 0.0573 53 H20 0.7961 2.1083 9.2015 H 1 noname 0.0303 54 H21 -0.0579 0.4251 9.1582 H 1 noname 0.0303 55 H22 2.0241 -0.6249 8.9129 H 1 noname 0.0431 56 H23 2.8781 1.0582 8.9563 H 1 noname 0.0431 57 H24 3.4291 -0.3365 12.2120 H 1 noname 0.0394 58 H25 3.3994 -1.3225 10.7304 H 1 noname 0.0394 59 H26 4.2153 0.2594 10.7304 H 1 noname 0.0394 60 H27 0.9976 -0.4336 12.3107 H 1 noname 0.0394 61 H28 0.0592 0.0020 10.8622 H 1 noname 0.0394 62 H29 1.0660 -1.4659 10.8622 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 1 13 8 13 2 14 14 9 1 15 10 14 1 16 11 15 2 17 12 16 2 18 12 15 1 19 13 17 1 20 14 18 1 21 16 19 1 22 17 20 1 23 17 19 2 24 18 21 1 25 20 22 2 26 20 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 4 34 1 39 6 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 14 42 1 47 16 43 1 48 19 44 1 49 21 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1