@MOLECULE 50308152 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6494 1.1490 -12.5345 O.2 1 noname -0.2543 2 C1 -2.7537 2.0203 -12.5001 C.2 1 noname 0.1212 3 N1 -2.6055 2.8283 -13.6442 N.3 1 noname -0.1151 4 N2 -1.9970 2.1004 -11.3349 N.3 1 noname -0.1233 5 C2 -3.4358 2.6394 -14.7015 C.2 1 noname 0.0354 6 C3 -2.3536 1.3179 -10.2877 C.2 1 noname -0.0025 7 C4 -3.1366 3.4974 -15.7862 C.2 1 noname 0.0607 8 C5 -4.5194 1.6972 -14.7963 C.2 1 noname 0.0209 9 C6 -3.6980 0.8506 -10.0031 C.2 1 noname -0.0216 10 C7 -1.2183 0.9741 -9.4961 C.2 1 noname -0.0216 11 N3 -3.9486 3.3364 -16.8724 N.2 1 noname -0.1740 12 C8 -5.3309 1.5680 -15.9419 C.2 1 noname 0.0442 13 C9 -3.9024 0.0039 -8.8993 C.2 1 noname -0.0110 14 C10 -1.4293 0.1369 -8.3849 C.2 1 noname -0.0110 15 N4 -4.9419 2.4530 -16.9243 N.2 1 noname -0.1840 16 C11 -2.7664 -0.3399 -8.1007 C.2 1 noname -0.0178 17 C12 -3.0020 -1.1695 -6.9754 C.2 1 noname 0.0802 18 N5 -2.0045 -1.5240 -6.1535 N.2 1 noname -0.2427 19 N6 -4.2337 -1.6307 -6.6635 N.2 1 noname -0.2427 20 C13 -2.1760 -2.3032 -5.0561 C.2 1 noname 0.0970 21 C14 -4.4999 -2.4143 -5.5882 C.2 1 noname 0.0970 22 N7 -3.4421 -2.7600 -4.7886 N.2 1 noname -0.2297 23 N8 -1.0579 -2.5680 -4.3050 N.3 1 noname -0.0538 24 N9 -5.8111 -2.7724 -5.3923 N.3 1 noname -0.0538 25 C15 -0.6789 -3.9373 -4.0095 C.3 1 noname 0.0296 26 C16 -0.1676 -1.4706 -3.9635 C.3 1 noname 0.0296 27 C17 -6.1829 -4.1566 -5.1930 C.3 1 noname 0.0296 28 C18 -6.8360 -1.7498 -5.4855 C.3 1 noname 0.0296 29 C19 0.8398 -4.1823 -4.3107 C.3 1 noname 0.0600 30 C20 1.1992 -1.7165 -4.6808 C.3 1 noname 0.0600 31 C21 -7.4533 -4.5529 -6.0196 C.3 1 noname 0.0600 32 C22 -7.8036 -2.1172 -6.6520 C.3 1 noname 0.0600 33 O2 1.4288 -3.1025 -5.1015 O.3 1 noname -0.3786 34 O3 -7.9134 -3.5434 -6.9718 O.3 1 noname -0.3786 35 H1 -1.8994 3.5477 -13.7070 H 1 noname 0.1385 36 H2 -1.2014 2.7168 -11.2506 H 1 noname 0.1385 37 H3 -2.3332 4.2341 -15.7851 H 1 noname 0.0876 38 H4 -4.7381 1.0438 -13.9518 H 1 noname 0.0656 39 H5 -4.5525 1.1349 -10.6172 H 1 noname 0.0639 40 H6 -0.2194 1.3401 -9.7333 H 1 noname 0.0639 41 H7 -6.1591 0.8684 -16.0544 H 1 noname 0.0859 42 H8 -4.9005 -0.3706 -8.6721 H 1 noname 0.0630 43 H9 -0.5786 -0.1352 -7.7601 H 1 noname 0.0630 44 H10 -0.8267 -4.0455 -2.9350 H 1 noname 0.0459 45 H11 -1.2582 -4.5465 -4.7034 H 1 noname 0.0459 46 H12 -0.6210 -0.5755 -4.3893 H 1 noname 0.0459 47 H13 -0.0067 -1.5410 -2.8877 H 1 noname 0.0459 48 H14 -5.3421 -4.7284 -5.5855 H 1 noname 0.0459 49 H15 -6.4422 -4.2243 -4.1365 H 1 noname 0.0459 50 H16 -7.3943 -1.8055 -4.5510 H 1 noname 0.0459 51 H17 -6.3133 -0.8319 -5.7542 H 1 noname 0.0459 52 H18 1.3703 -4.1538 -3.3589 H 1 noname 0.0580 53 H19 0.9085 -5.0648 -4.9467 H 1 noname 0.0580 54 H20 1.1742 -1.1510 -5.6123 H 1 noname 0.0580 55 H21 1.9813 -1.5230 -3.9466 H 1 noname 0.0580 56 H22 -7.1731 -5.4012 -6.6442 H 1 noname 0.0580 57 H23 -8.2762 -4.6462 -5.3109 H 1 noname 0.0580 58 H24 -8.8056 -1.8408 -6.3239 H 1 noname 0.0580 59 H25 -7.3843 -1.6741 -7.5553 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1