@MOLECULE 143054 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.4839 -0.2350 0.0148 O.3 1 noname -0.3534 2 C1 1.9661 1.0386 0.0451 C.2 1 noname 0.1319 3 C2 0.1436 -0.1540 0.1330 C.2 1 noname 0.0331 4 N1 0.9672 1.9332 0.1799 N.2 1 noname -0.2002 5 N2 3.2637 1.3599 -0.0471 N.3 1 noname -0.0643 6 C3 -0.1520 1.2129 0.2367 C.2 1 noname 0.0475 7 C4 -0.8202 -1.1930 0.1599 C.2 1 noname 0.0063 8 C5 -1.4812 1.6459 0.3748 C.2 1 noname 0.0236 9 C6 -2.1626 -0.7433 0.2975 C.2 1 noname -0.0132 10 C7 -2.5146 0.6521 0.4018 C.2 1 noname -0.0095 11 C8 -3.8938 1.0414 0.5128 C.2 1 noname 0.0234 12 N3 -4.8634 0.0702 0.3883 N.2 1 noname -0.2262 13 C9 -4.3077 2.3976 0.7006 C.2 1 noname -0.0039 14 C10 -6.1815 0.3525 0.4181 C.2 1 noname 0.0248 15 C11 -5.6661 2.7432 0.7646 C.2 1 noname -0.0025 16 C12 -6.6121 1.7057 0.6289 C.2 1 noname -0.0056 17 C13 -7.1482 -0.6255 0.1176 C.2 1 noname -0.0044 18 N4 -7.9254 2.0404 0.6638 N.2 1 noname -0.2393 19 C14 -8.4716 -0.1670 -0.0540 C.2 1 noname 0.0154 20 C15 -8.8889 1.1387 0.3352 C.2 1 noname -0.0032 21 N5 -9.2285 -0.8493 -0.9527 N.3 1 noname -0.1215 22 C16 -9.0001 -0.7806 -2.3523 C.3 1 noname 0.0201 23 C17 -10.6078 -1.1533 -0.9760 C.3 1 noname 0.0201 24 C18 -10.5271 -0.6221 -2.4283 C.3 1 noname 0.0360 25 N6 -11.2011 -1.3723 -3.5111 N.3 1 noname -0.2952 26 C19 -12.7017 -1.2472 -3.3052 C.3 1 noname 0.0115 27 C20 -10.6825 -1.0167 -4.9099 C.3 1 noname 0.0115 28 C21 -13.6206 -1.1744 -4.5597 C.3 1 noname 0.0112 29 C22 -11.5788 -0.0711 -5.7741 C.3 1 noname 0.0112 30 N7 -13.0326 -0.4377 -5.7385 N.3 1 noname -0.2984 31 C23 -13.8409 0.7462 -6.0256 C.3 1 noname 0.0216 32 C24 -15.2728 0.3188 -6.3540 C.3 1 noname 0.0559 33 O2 -16.0579 1.4687 -6.6329 O.3 1 noname -0.3949 34 H1 3.9630 0.6319 -0.0819 H 1 noname 0.1278 35 H2 3.5425 2.3300 -0.0819 H 1 noname 0.1278 36 H3 -0.5523 -2.2466 0.0815 H 1 noname 0.0651 37 H4 -1.7017 2.7101 0.4576 H 1 noname 0.0653 38 H5 -2.9506 -1.4960 0.3239 H 1 noname 0.0630 39 H6 -3.5665 3.1908 0.7977 H 1 noname 0.0646 40 H7 -5.9745 3.7779 0.9141 H 1 noname 0.0646 41 H8 -6.8864 -1.6793 0.0230 H 1 noname 0.0663 42 H9 -9.9341 1.4446 0.3811 H 1 noname 0.0856 43 H10 -8.4711 0.1344 -2.6188 H 1 noname 0.0451 44 H11 -8.6596 -1.7401 -2.7415 H 1 noname 0.0451 45 H12 -10.7712 -2.2301 -0.9306 H 1 noname 0.0451 46 H13 -11.1654 -0.4892 -0.3157 H 1 noname 0.0451 47 H14 -11.0241 0.3046 -2.7150 H 1 noname 0.0494 48 H15 -12.9813 -2.1698 -2.7965 H 1 noname 0.0444 49 H16 -12.8252 -0.2884 -2.8017 H 1 noname 0.0444 50 H17 -9.7597 -0.4643 -4.7326 H 1 noname 0.0444 51 H18 -10.6553 -1.9653 -5.4462 H 1 noname 0.0444 52 H19 -13.7471 -2.2009 -4.9038 H 1 noname 0.0443 53 H20 -14.4904 -0.5870 -4.2658 H 1 noname 0.0443 54 H21 -11.5225 0.9176 -5.3187 H 1 noname 0.0443 55 H22 -11.2745 -0.2114 -6.8114 H 1 noname 0.0443 56 H23 -13.8732 1.3196 -5.0992 H 1 noname 0.0454 57 H24 -13.4153 1.1891 -6.9261 H 1 noname 0.0454 58 H25 -15.2505 -0.2505 -7.2833 H 1 noname 0.0576 59 H26 -15.7085 -0.1200 -5.4564 H 1 noname 0.0576 60 H27 -16.3350 1.8746 -5.8083 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 8 37 1 43 9 38 1 44 13 39 1 45 15 40 1 46 17 41 1 47 20 42 1 48 22 43 1 49 22 44 1 50 23 45 1 51 23 46 1 52 24 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1