@MOLECULE 127431 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 6.2953 -0.0415 0.8221 O.2 1 noname -0.2509 2 C1 5.0937 0.2876 0.7205 C.2 1 noname 0.1315 3 N1 4.6315 1.3127 -0.0468 N.3 1 noname -0.0966 4 N2 4.0742 -0.3219 1.3545 N.3 1 noname -0.1028 5 C2 3.2902 1.3642 0.1151 C.2 1 noname 0.0661 6 C3 5.3729 2.1730 -0.9359 C.3 1 noname 0.0261 7 C4 2.9660 0.3503 1.0259 C.2 1 noname 0.0538 8 C5 4.1586 -1.4477 2.1992 C.3 1 noname 0.0008 9 C6 2.2844 2.1722 -0.4537 C.2 1 noname 0.0541 10 C7 5.6558 3.5956 -0.3307 C.3 1 noname -0.0232 11 C8 6.5300 1.4844 -1.7348 C.3 1 noname -0.0232 12 C9 1.6525 0.1681 1.4944 C.2 1 noname 0.0380 13 N3 2.4771 3.0647 -1.4672 N.2 1 noname -0.2180 14 C10 0.9570 1.9841 0.0476 C.2 1 noname 0.0266 15 C11 7.0740 4.1663 -0.6336 C.3 1 noname 0.0073 16 C12 7.8868 1.7199 -1.0080 C.3 1 noname 0.0073 17 N4 0.7062 1.0227 0.9931 N.2 1 noname -0.2298 18 C13 1.4443 3.7791 -2.0130 C.2 1 noname 0.0258 19 C14 -0.1071 2.7411 -0.4704 C.2 1 noname 0.0047 20 N5 8.1771 3.1530 -0.6913 N.3 1 noname -0.0683 21 C15 1.7172 4.6532 -3.0832 C.2 1 noname -0.0312 22 C16 0.1299 3.6485 -1.5057 C.2 1 noname -0.0029 23 C17 9.4396 3.5356 -0.4561 C.2 1 noname 0.0447 24 C18 3.0073 5.2838 -3.1745 C.2 1 noname 0.0183 25 C19 0.7224 4.9235 -4.0940 C.2 1 noname -0.0189 26 O2 10.3656 2.6973 -0.5021 O.2 1 noname -0.2934 27 C20 9.7335 4.9317 -0.1461 C.3 1 noname 0.0358 28 N6 3.2193 6.1315 -4.2380 N.2 1 noname -0.2592 29 C21 0.9672 5.8096 -5.1753 C.2 1 noname -0.0270 30 C22 10.6916 5.4967 -1.1967 C.3 1 noname -0.0518 31 C23 10.3824 5.0214 1.2366 C.3 1 noname -0.0518 32 C24 8.4345 5.7401 -0.1533 C.3 1 noname -0.0518 33 C25 2.2597 6.3975 -5.2030 C.2 1 noname 0.0324 34 N7 2.5634 7.2408 -6.1992 N.3 1 noname -0.1027 35 C26 3.6652 6.7380 -6.9212 C.3 1 noname -0.0073 36 C27 2.8893 8.5035 -5.6631 C.3 1 noname -0.0073 37 H1 4.6066 2.3115 -1.6985 H 1 noname 0.0477 38 H2 4.1343 -1.1240 3.2397 H 1 noname 0.0404 39 H3 3.3158 -2.1113 2.0054 H 1 noname 0.0404 40 H4 5.0908 -1.9783 2.0054 H 1 noname 0.0404 41 H5 4.9589 4.2721 -0.8254 H 1 noname 0.0296 42 H6 5.6184 3.4702 0.7514 H 1 noname 0.0296 43 H7 6.3409 0.4114 -1.7013 H 1 noname 0.0296 44 H8 6.5979 1.9961 -2.6948 H 1 noname 0.0296 45 H9 1.3796 -0.6026 2.2153 H 1 noname 0.0857 46 H10 7.0270 4.5818 -1.6402 H 1 noname 0.0436 47 H11 7.3311 4.8077 0.2094 H 1 noname 0.0436 48 H12 7.8078 1.2283 -0.0384 H 1 noname 0.0436 49 H13 8.6681 1.4229 -1.7077 H 1 noname 0.0436 50 H14 -1.1142 2.6246 -0.0701 H 1 noname 0.0646 51 H15 -0.6917 4.2410 -1.9083 H 1 noname 0.0646 52 H16 3.8079 5.1225 -2.4526 H 1 noname 0.0847 53 H17 -0.2526 4.4392 -4.0386 H 1 noname 0.0631 54 H18 0.2136 6.0242 -5.9330 H 1 noname 0.0656 55 H19 11.5270 5.9892 -0.6991 H 1 noname 0.0241 56 H20 11.0672 4.6850 -1.8197 H 1 noname 0.0241 57 H21 10.1632 6.2182 -1.8197 H 1 noname 0.0241 58 H22 10.5620 4.0169 1.6195 H 1 noname 0.0241 59 H23 11.3293 5.5557 1.1596 H 1 noname 0.0241 60 H24 9.7180 5.5557 1.9158 H 1 noname 0.0241 61 H25 8.1219 5.9347 0.8726 H 1 noname 0.0241 62 H26 8.5984 6.6864 -0.6688 H 1 noname 0.0241 63 H27 7.6579 5.1752 -0.6688 H 1 noname 0.0241 64 H28 4.4279 6.3900 -6.2245 H 1 noname 0.0398 65 H29 3.3403 5.9080 -7.5486 H 1 noname 0.0398 66 H30 4.0792 7.5274 -7.5486 H 1 noname 0.0398 67 H31 2.8757 8.4505 -4.5744 H 1 noname 0.0398 68 H32 3.8839 8.7955 -6.0002 H 1 noname 0.0398 69 H33 2.1604 9.2405 -6.0002 H 1 noname 0.0398 @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 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 27 32 1 36 28 33 2 37 29 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 35 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 @SUBSTRUCTURE 1 noname 1