@MOLECULE 76966964 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 -14.9481 -3.0868 -1.2060 O.3 1 noname -0.2005 2 O2 -11.6940 -1.4317 -1.2085 O.3 1 noname -0.3600 3 O3 -17.6912 5.5803 -5.6978 O.3 1 noname -0.3600 4 O4 -16.8319 -4.0525 -1.9335 O.2 1 noname -0.2477 5 O5 -6.9209 2.6965 -2.2958 O.2 1 noname -0.2466 6 O6 -13.0031 1.9177 -7.7678 O.2 1 noname -0.2466 7 O7 -20.2277 6.9732 -3.4858 O.3 1 noname -0.3938 8 N1 -9.5847 -0.5237 -0.6361 N.3 1 noname 0.0147 9 N2 -17.0701 -2.0352 -3.9262 N.3 1 noname -0.3192 10 N3 -16.0771 5.1995 -7.3153 N.3 1 noname 0.0147 11 N4 -10.6379 1.6035 -1.2509 N.3 1 noname 0.0755 12 N5 -14.5925 4.7603 -5.4049 N.3 1 noname 0.0755 13 N6 -11.4126 3.6719 -2.0171 N.3 1 noname -0.1134 14 N7 -13.0429 4.2269 -3.7401 N.3 1 noname -0.1134 15 N8 -7.5031 0.0241 -1.1629 N.2 1 noname -0.2095 16 N9 -15.1605 3.7098 -8.7135 N.2 1 noname -0.2095 17 N10 -9.1143 3.1944 -2.1024 N.2 1 noname -0.1555 18 N11 -13.0415 3.0391 -5.8181 N.2 1 noname -0.1555 19 C1 -14.5491 -2.1366 -4.0669 C.3 1 noname -0.0222 20 C2 -15.8728 -2.8719 -3.6972 C.3 1 noname 0.0938 21 C3 -14.5211 -1.5815 -5.5054 C.3 1 noname -0.0608 22 C4 -13.2989 -3.1037 -3.8902 C.3 1 noname -0.0608 23 C5 -15.8708 -3.3011 -2.2347 C.2 1 noname 0.1496 24 C6 -9.6152 0.7301 -1.0857 C.2 1 noname 0.0087 25 C7 -15.0792 4.5935 -6.6624 C.2 1 noname 0.0087 26 C8 -10.6854 -1.2977 -0.2009 C.3 1 noname 0.1175 27 C9 -8.3122 1.0615 -1.4288 C.2 1 noname 0.0616 28 C10 -14.1335 -1.9527 -0.8582 C.3 1 noname 0.0799 29 C11 -14.5412 3.6441 -7.5295 C.2 1 noname 0.0616 30 C12 -10.3885 2.8421 -1.7581 C.2 1 noname -0.0407 31 C13 -12.6395 -2.2974 -0.6110 C.3 1 noname 0.0729 32 C14 -8.3026 -0.9370 -0.6687 C.2 1 noname -0.0339 33 C15 -13.5502 3.9974 -4.9763 C.2 1 noname -0.0407 34 C16 -11.9524 3.4506 -3.2929 C.3 1 noname 0.0568 35 C17 -16.9797 6.1674 -6.7867 C.3 1 noname 0.1175 36 C18 -16.0854 4.6801 -8.5668 C.2 1 noname -0.0339 37 C19 -8.0712 2.3348 -1.9562 C.2 1 noname 0.1451 38 C20 -13.5089 2.8275 -7.0673 C.2 1 noname 0.1451 39 C21 -18.5567 6.5851 -5.1929 C.3 1 noname 0.0720 40 C22 -19.3398 5.9999 -4.0138 C.3 1 noname 0.0667 41 H1 -14.5168 -1.2211 -3.4539 H 1 noname 0.0318 42 H2 -15.9683 -3.7469 -4.3624 H 1 noname 0.0574 43 H3 -12.3697 -2.5309 -3.9119 H 1 noname 0.0234 44 H4 -13.5876 -1.0089 -5.6223 H 1 noname 0.0234 45 H5 -15.3646 -0.8979 -5.6781 H 1 noname 0.0234 46 H6 -14.5585 -2.4175 -6.2154 H 1 noname 0.0234 47 H7 -13.3015 -3.8613 -4.7000 H 1 noname 0.0234 48 H8 -13.2749 -3.6320 -2.9345 H 1 noname 0.0234 49 H9 -11.1196 -0.8434 0.6897 H 1 noname 0.0784 50 H10 -10.3499 -2.2898 0.1010 H 1 noname 0.0784 51 H11 -17.9077 -2.5615 -3.6693 H 1 noname 0.1191 52 H12 -17.1204 -1.7754 -4.9133 H 1 noname 0.1191 53 H13 -11.5435 1.3335 -1.0341 H 1 noname 0.0676 54 H14 -14.5455 -1.4671 0.0264 H 1 noname 0.0597 55 H15 -14.2096 -1.1952 -1.6382 H 1 noname 0.0597 56 H16 -12.4456 -3.3219 -0.9286 H 1 noname 0.0591 57 H17 -12.4589 -2.3267 0.4635 H 1 noname 0.0591 58 H18 -14.9786 5.4320 -4.8219 H 1 noname 0.0676 59 H19 -7.9669 -1.8530 -0.3695 H 1 noname 0.1016 60 H20 -12.1875 2.3926 -3.4094 H 1 noname 0.0605 61 H21 -11.1446 3.5857 -4.0121 H 1 noname 0.0605 62 H22 -17.6849 6.4679 -7.5616 H 1 noname 0.0784 63 H23 -16.4505 7.0257 -6.3728 H 1 noname 0.0784 64 H24 -11.1093 4.5908 -1.9493 H 1 noname 0.1310 65 H25 -12.8288 5.1685 -3.6482 H 1 noname 0.1310 66 H26 -16.7049 4.9630 -9.3220 H 1 noname 0.1016 67 H27 -19.2520 6.8920 -5.9743 H 1 noname 0.0591 68 H28 -18.0073 7.4815 -4.9052 H 1 noname 0.0591 69 H29 -19.9089 5.1332 -4.3500 H 1 noname 0.0587 70 H30 -18.6412 5.6926 -3.2355 H 1 noname 0.0587 71 H31 -20.7233 6.5890 -2.7327 H 1 noname 0.2101 @BOND 1 1 23 1 2 1 28 1 3 2 26 1 4 2 31 1 5 3 35 1 6 3 39 1 7 4 23 2 8 5 37 2 9 6 38 2 10 7 40 1 11 7 71 1 12 8 24 1 13 8 26 1 14 8 32 1 15 20 9 1 16 9 51 1 17 9 52 1 18 10 25 1 19 10 35 1 20 10 36 1 21 11 24 1 22 11 30 1 23 11 53 1 24 12 25 1 25 12 33 1 26 12 58 1 27 13 30 1 28 13 34 1 29 13 64 1 30 14 33 1 31 14 34 1 32 14 65 1 33 15 27 1 34 15 32 2 35 16 29 1 36 16 36 2 37 17 30 2 38 17 37 1 39 18 33 2 40 18 38 1 41 19 20 1 42 19 21 1 43 19 22 1 44 19 41 1 45 20 23 1 46 20 42 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 43 1 51 22 47 1 52 22 48 1 53 24 27 2 54 25 29 2 55 26 49 1 56 26 50 1 57 27 37 1 58 28 31 1 59 28 54 1 60 28 55 1 61 29 38 1 62 31 56 1 63 31 57 1 64 32 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 66 1 70 39 40 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 @SUBSTRUCTURE 1 noname 1