@MOLECULE DB04107 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3984 -4.5849 -5.1280 O.2 1 noname -0.2437 2 C1 -2.6677 -4.4780 -4.1195 C.2 1 noname 0.1548 3 O2 -1.5291 -3.7554 -4.1844 O.3 1 noname -0.1992 4 C2 -3.0455 -5.1345 -2.8714 C.3 1 noname 0.1628 5 C3 -1.4402 -2.6484 -5.0693 C.3 1 noname 0.0537 6 O3 -3.2024 -4.1419 -1.8334 O.3 1 noname -0.1897 7 C4 -0.0557 -2.0086 -4.9482 C.3 1 noname -0.0409 8 N1 -3.5345 -4.6972 -0.7276 N.2 1 noname -0.1860 9 C5 -4.6749 -4.5516 -0.1174 C.2 1 noname 0.0823 10 C6 -4.8290 -5.1468 1.1720 C.2 1 noname 0.0264 11 C7 -5.7623 -3.7005 -0.7046 C.3 1 noname 0.0422 12 N2 -3.7547 -5.8283 1.7157 N.2 1 noname -0.2297 13 C8 -6.0248 -5.0765 1.9699 C.2 1 noname -0.0014 14 C9 -6.0477 -2.3284 -0.1423 C.2 1 noname -0.0313 15 C10 -6.0772 -3.7912 -2.2195 C.3 1 noname -0.0365 16 C11 -6.9646 -4.5340 -1.2424 C.3 1 noname -0.0365 17 C12 -3.6984 -6.4367 2.9548 C.2 1 noname 0.0035 18 C13 -6.0308 -5.6871 3.2650 C.2 1 noname -0.0344 19 C14 -4.9368 -1.5690 0.3166 C.2 1 noname -0.0022 20 C15 -7.3445 -1.7090 -0.2154 C.2 1 noname -0.0388 21 C16 -4.8725 -6.3539 3.7596 C.2 1 noname -0.0194 22 C17 -5.1505 -0.2173 0.5908 C.2 1 noname 0.0136 23 C18 -7.5822 -0.3428 0.0755 C.2 1 noname -0.0301 24 N3 -4.2315 0.6417 0.9829 N.2 1 noname -0.2222 25 C19 -6.4105 0.3954 0.4258 C.2 1 noname -0.0526 26 C20 -4.8913 1.7977 1.0439 C.2 1 noname -0.0278 27 N4 -6.1927 1.7046 0.6581 N.3 1 noname -0.0277 28 C21 -4.1173 2.8737 1.6318 C.3 1 noname 0.0564 29 C22 -7.1357 2.7667 0.5538 C.3 1 noname -0.0571 30 N5 -4.1531 4.0789 0.8811 N.3 1 noname -0.1393 31 C23 -3.7372 5.3035 1.3151 C.2 1 noname -0.0293 32 C24 -3.7226 6.3494 0.3360 C.2 1 noname -0.0592 33 C25 -3.3282 5.5175 2.6733 C.2 1 noname -0.0592 34 C26 -3.2417 7.6379 0.7275 C.2 1 noname -0.0385 35 C27 -2.8561 6.7870 3.0543 C.2 1 noname -0.0385 36 C28 -2.7948 7.8469 2.0896 C.2 1 noname -0.0579 37 C29 -2.2792 9.0863 2.5430 C.2 1 noname -0.0829 38 N6 -1.8684 9.2832 3.7469 N.2 1 noname -0.2751 39 N7 -2.1680 10.1641 1.7862 N.3 1 noname -0.1378 40 H1 -4.0288 -5.5773 -3.0300 H 1 noname 0.0705 41 H2 -2.2057 -5.7636 -2.5762 H 1 noname 0.0705 42 H3 -1.5314 -3.0688 -6.0709 H 1 noname 0.0570 43 H4 -2.1769 -1.9296 -4.7107 H 1 noname 0.0570 44 H5 0.1992 -1.8908 -3.8950 H 1 noname 0.0254 45 H6 0.6834 -2.6475 -5.4316 H 1 noname 0.0254 46 H7 -0.0633 -1.0317 -5.4316 H 1 noname 0.0254 47 H8 -6.9142 -4.5676 1.5982 H 1 noname 0.0645 48 H9 -6.5163 -2.8980 -2.6638 H 1 noname 0.0280 49 H10 -5.4015 -4.4151 -2.8046 H 1 noname 0.0280 50 H11 -6.8363 -5.6162 -1.2227 H 1 noname 0.0280 51 H12 -7.9511 -4.0990 -1.0819 H 1 noname 0.0280 52 H13 -2.7901 -6.9470 3.2753 H 1 noname 0.0839 53 H14 -6.9283 -5.6439 3.8820 H 1 noname 0.0623 54 H15 -3.9497 -2.0103 0.4543 H 1 noname 0.0649 55 H16 -8.2022 -2.3136 -0.5102 H 1 noname 0.0626 56 H17 -4.8847 -6.8005 4.7538 H 1 noname 0.0638 57 H18 -8.5772 0.1004 0.0336 H 1 noname 0.0643 58 H19 -4.5951 3.1091 2.5827 H 1 noname 0.0512 59 H20 -3.0772 2.5485 1.6102 H 1 noname 0.0512 60 H21 -7.4262 3.0940 1.5521 H 1 noname 0.0436 61 H22 -6.6858 3.6004 0.0148 H 1 noname 0.0436 62 H23 -8.0168 2.4187 0.0148 H 1 noname 0.0436 63 H24 -4.5129 4.0635 -0.0625 H 1 noname 0.1286 64 H25 -4.0688 6.1693 -0.6817 H 1 noname 0.0639 65 H26 -3.3760 4.7183 3.4130 H 1 noname 0.0639 66 H27 -3.2161 8.4483 -0.0010 H 1 noname 0.0630 67 H28 -2.5412 6.9476 4.0854 H 1 noname 0.0630 68 H29 -1.7139 8.3936 4.1996 H 1 noname 0.1888 69 H30 -1.2555 10.4862 1.4971 H 1 noname 0.1257 70 H31 -2.9957 10.6656 1.4971 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 11 15 1 15 11 16 1 16 12 17 1 17 13 18 2 18 14 19 2 19 14 20 1 20 15 16 1 21 17 21 2 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 2 29 25 27 1 30 26 28 1 31 26 27 1 32 27 29 1 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 7 44 1 49 7 45 1 50 7 46 1 51 13 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 20 55 1 60 21 56 1 61 23 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 32 64 1 69 33 65 1 70 34 66 1 71 35 67 1 72 38 68 1 73 39 69 1 74 39 70 1 @SUBSTRUCTURE 1 noname 1