@MOLECULE DB00872 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7153 1.9263 1.9998 O.2 1 noname -0.2763 2 C1 -2.7404 1.9881 2.7797 C.2 1 noname 0.0871 3 N1 -1.7485 2.8580 2.5449 N.3 1 noname -0.1267 4 C2 -2.6851 1.1545 3.8906 C.2 1 noname -0.0110 5 C3 -2.1479 4.0052 1.8918 C.2 1 noname 0.0059 6 C4 -0.4571 2.4231 3.0218 C.3 1 noname 0.0165 7 C5 -3.7140 0.2521 4.1343 C.2 1 noname -0.0038 8 C6 -1.6010 1.2232 4.7579 C.2 1 noname -0.0038 9 C7 -1.3266 5.1744 1.6747 C.2 1 noname -0.0037 10 C8 -3.4713 3.9447 1.3480 C.2 1 noname -0.0267 11 C9 0.7455 2.8822 2.1682 C.3 1 noname 0.0013 12 C10 -3.6587 -0.5815 5.2452 C.2 1 noname -0.0202 13 C11 -1.5458 0.3896 5.8688 C.2 1 noname -0.0202 14 C12 -0.0161 5.3340 2.1963 C.2 1 noname 0.0250 15 C13 -1.8002 6.2466 0.8577 C.2 1 noname -0.0261 16 C14 -3.9275 5.0310 0.5432 C.2 1 noname -0.0442 17 C15 0.9317 4.3268 2.3843 C.2 1 noname -0.0830 18 C16 -2.5747 -0.5128 6.1124 C.2 1 noname 0.0002 19 N2 0.5548 6.4989 2.5785 N.2 1 noname -0.2375 20 C17 -3.0951 6.1620 0.2941 C.2 1 noname -0.0533 21 N3 2.0359 4.9193 2.8674 N.3 1 noname -0.0575 22 N4 -2.5214 -1.3164 7.1834 N.3 1 noname -0.1361 23 C18 1.8084 6.2441 2.9914 C.2 1 noname -0.0466 24 C19 -3.0996 -2.5246 7.1438 C.2 1 noname 0.0880 25 C20 2.7615 7.2318 3.4891 C.3 1 noname 0.0413 26 O2 -3.6887 -2.9020 6.1079 O.2 1 noname -0.2768 27 C21 -3.0444 -3.3583 8.2547 C.2 1 noname -0.0008 28 C22 -3.6442 -4.6115 8.2137 C.2 1 noname 0.0057 29 C23 -2.3894 -2.9386 9.4067 C.2 1 noname -0.0097 30 C24 -4.2992 -5.0311 7.0617 C.2 1 noname -0.0397 31 C25 -3.5889 -5.4452 9.3246 C.2 1 noname -0.0352 32 C26 -2.3341 -3.7723 10.5176 C.2 1 noname -0.0480 33 C27 -4.8990 -6.2844 7.0207 C.2 1 noname -0.0436 34 C28 -4.3544 -4.1975 5.9508 C.2 1 noname -0.0436 35 C29 -2.9339 -5.0255 10.4765 C.2 1 noname -0.0360 36 C30 -5.5540 -6.7040 5.8688 C.2 1 noname -0.0567 37 C31 -5.0095 -4.6171 4.7989 C.2 1 noname -0.0567 38 C32 -5.6092 -5.8704 4.7579 C.2 1 noname -0.0566 39 H1 -0.3558 2.9029 3.9952 H 1 noname 0.0444 40 H2 -0.4982 1.3361 2.9516 H 1 noname 0.0444 41 H3 -4.5641 0.1983 3.4542 H 1 noname 0.0631 42 H4 -0.7943 1.9308 4.5669 H 1 noname 0.0631 43 H5 -4.1182 3.0893 1.5427 H 1 noname 0.0639 44 H6 1.6392 2.3969 2.5606 H 1 noname 0.0343 45 H7 0.4764 2.7623 1.1188 H 1 noname 0.0343 46 H8 -4.4655 -1.2891 5.4362 H 1 noname 0.0639 47 H9 -0.6957 0.4434 6.5489 H 1 noname 0.0639 48 H10 -1.1789 7.1215 0.6662 H 1 noname 0.0630 49 H11 -4.9279 4.9964 0.1118 H 1 noname 0.0623 50 H12 -3.4544 6.9747 -0.3372 H 1 noname 0.0622 51 H13 2.8972 4.4457 3.0997 H 1 noname 0.1537 52 H14 -2.0455 -1.0115 8.0204 H 1 noname 0.1374 53 H15 2.7554 7.2255 4.5790 H 1 noname 0.0309 54 H16 3.7607 6.9857 3.1299 H 1 noname 0.0309 55 H17 2.4798 8.2216 3.1299 H 1 noname 0.0309 56 H18 -1.9190 -1.9559 9.4388 H 1 noname 0.0630 57 H19 -4.0593 -6.4279 9.2924 H 1 noname 0.0629 58 H20 -1.8205 -3.4432 11.4209 H 1 noname 0.0622 59 H21 -4.8557 -6.9381 7.8918 H 1 noname 0.0629 60 H22 -3.8841 -3.2147 5.9830 H 1 noname 0.0629 61 H23 -2.8906 -5.6792 11.3477 H 1 noname 0.0622 62 H24 -6.0243 -7.6868 5.8366 H 1 noname 0.0622 63 H25 -5.0528 -3.9634 3.9278 H 1 noname 0.0622 64 H26 -6.1229 -6.1995 3.8545 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 1 20 14 17 2 21 15 20 2 22 16 20 1 23 17 21 1 24 18 22 1 25 19 23 2 26 21 23 1 27 22 24 1 28 23 25 1 29 24 26 2 30 24 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 28 31 1 35 29 32 2 36 30 33 2 37 30 34 1 38 31 35 2 39 32 35 1 40 33 36 1 41 34 37 2 42 36 38 2 43 37 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 8 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 13 47 1 53 15 48 1 54 16 49 1 55 20 50 1 56 21 51 1 57 22 52 1 58 25 53 1 59 25 54 1 60 25 55 1 61 29 56 1 62 31 57 1 63 32 58 1 64 33 59 1 65 34 60 1 66 35 61 1 67 36 62 1 68 37 63 1 69 38 64 1 @SUBSTRUCTURE 1 noname 1