@MOLECULE 178268 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4181 1.5438 -6.6398 O.2 1 noname -0.2883 2 C1 -6.3740 2.2310 -6.6262 C.2 1 noname 0.0383 3 N1 -6.3136 3.7013 -6.6905 N.3 1 noname -0.0608 4 C2 -5.0010 1.7042 -6.5434 C.2 1 noname 0.0423 5 C3 -6.1915 4.1966 -8.0781 C.3 1 noname 0.0353 6 C4 -6.3661 4.5402 -5.5584 C.3 1 noname 0.0034 7 C5 -4.2056 1.8209 -7.7330 C.2 1 noname 0.1076 8 C6 -4.4159 1.1022 -5.3731 C.2 1 noname 0.0738 9 C7 -4.8352 3.8791 -8.7604 C.3 1 noname 0.0843 10 C8 -4.9476 4.7892 -5.0419 C.3 1 noname -0.0519 11 O2 -4.6064 2.4588 -8.8961 O.3 1 noname -0.2253 12 N2 -2.9882 1.2159 -7.7674 N.2 1 noname -0.2066 13 N3 -3.1933 0.5822 -5.5533 N.2 1 noname -0.2353 14 C9 -4.9435 0.9465 -4.0261 C.2 1 noname -0.0255 15 C10 -4.7926 4.5367 -10.1412 C.3 1 noname -0.0342 16 C11 -3.7401 4.4161 -7.8366 C.3 1 noname -0.0342 17 C12 -2.4750 0.5771 -6.6923 C.2 1 noname 0.1041 18 C13 -6.2158 1.4997 -3.7238 C.2 1 noname -0.0196 19 C14 -4.1804 0.2542 -2.9955 C.2 1 noname -0.0196 20 N4 -1.2241 0.0070 -6.6482 N.3 1 noname -0.0512 21 C15 -6.7486 1.3810 -2.4326 C.2 1 noname -0.0228 22 C16 -4.7074 0.1146 -1.6808 C.2 1 noname -0.0228 23 C17 -0.0150 0.7216 -7.0609 C.3 1 noname 0.0380 24 C18 -1.1484 -1.3239 -6.0686 C.3 1 noname 0.0299 25 C19 -6.0021 0.6742 -1.4188 C.2 1 noname -0.0057 26 C20 1.1994 0.3957 -6.1289 C.3 1 noname 0.0625 27 C21 -0.0536 2.2687 -7.1400 C.3 1 noname -0.0468 28 C22 -0.2609 -1.2110 -4.7982 C.3 1 noname 0.0600 29 N5 -6.5114 0.4519 -0.1783 N.3 1 noname -0.1117 30 O3 0.8850 -0.3113 -4.8870 O.3 1 noname -0.3783 31 C23 -7.8975 0.2751 0.0725 C.2 1 noname 0.1301 32 O4 -8.7192 0.1519 -0.8614 O.2 1 noname -0.2322 33 O5 -8.3115 0.2442 1.4386 O.3 1 noname -0.1840 34 C24 -9.7469 0.2102 1.3774 C.3 1 noname 0.0945 35 C25 -10.4682 1.4849 0.9146 C.3 1 noname 0.0810 36 C26 -10.2745 0.0740 2.7889 C.3 1 noname -0.0234 37 O6 -9.9699 2.6001 1.6387 O.3 1 noname -0.3903 38 C27 -11.9003 1.2216 1.3181 C.3 1 noname -0.0243 39 C28 -11.7531 0.4806 2.6581 C.3 1 noname -0.0482 40 H1 -6.9548 3.6527 -8.6345 H 1 noname 0.0465 41 H2 -6.2498 5.2816 -7.9910 H 1 noname 0.0465 42 H3 -6.7674 5.4872 -5.9195 H 1 noname 0.0433 43 H4 -6.9079 3.9714 -4.8028 H 1 noname 0.0433 44 H5 -4.9525 4.7884 -3.9519 H 1 noname 0.0243 45 H6 -4.2860 4.0018 -5.4029 H 1 noname 0.0243 46 H7 -4.5938 5.7549 -5.4029 H 1 noname 0.0243 47 H8 -4.7689 3.7650 -10.9106 H 1 noname 0.0260 48 H9 -5.6789 5.1568 -10.2758 H 1 noname 0.0260 49 H10 -3.8998 5.1568 -10.2210 H 1 noname 0.0260 50 H11 -4.0372 4.2704 -6.7981 H 1 noname 0.0260 51 H12 -2.8097 3.8812 -8.0269 H 1 noname 0.0260 52 H13 -3.5934 5.4793 -8.0269 H 1 noname 0.0260 53 H14 -6.7893 2.0207 -4.4905 H 1 noname 0.0630 54 H15 -3.1984 -0.1665 -3.2118 H 1 noname 0.0630 55 H16 -7.7202 1.8277 -2.2218 H 1 noname 0.0639 56 H17 -4.1415 -0.4009 -0.9048 H 1 noname 0.0639 57 H18 0.0116 0.3165 -8.0725 H 1 noname 0.0493 58 H19 -2.1617 -1.5797 -5.7589 H 1 noname 0.0459 59 H20 -0.6282 -1.9449 -6.7978 H 1 noname 0.0459 60 H21 1.8350 -0.3013 -6.6750 H 1 noname 0.0582 61 H22 1.6016 1.3516 -5.7931 H 1 noname 0.0582 62 H23 -0.0639 2.6839 -6.1322 H 1 noname 0.0247 63 H24 0.8277 2.6274 -7.6717 H 1 noname 0.0247 64 H25 -0.9517 2.5830 -7.6717 H 1 noname 0.0247 65 H26 -0.8848 -0.7677 -4.0220 H 1 noname 0.0580 66 H27 0.1860 -2.1930 -4.6434 H 1 noname 0.0580 67 H28 -5.8420 0.4172 0.5772 H 1 noname 0.1395 68 H29 -9.8774 -0.6097 0.6712 H 1 noname 0.0637 69 H30 -10.3286 1.7626 -0.1301 H 1 noname 0.0627 70 H31 -10.2323 -0.9810 3.0599 H 1 noname 0.0294 71 H32 -9.7688 0.8160 3.4066 H 1 noname 0.0294 72 H33 -10.0458 2.4301 2.5805 H 1 noname 0.2105 73 H34 -12.3764 2.1836 1.5076 H 1 noname 0.0294 74 H35 -12.3315 0.5340 0.5905 H 1 noname 0.0294 75 H36 -12.3365 -0.4373 2.5864 H 1 noname 0.0268 76 H37 -11.9628 1.1992 3.4504 H 1 noname 0.0268 @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 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 34 33 1 38 35 34 1 39 34 36 1 40 35 37 1 41 35 38 1 42 36 39 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 10 44 1 49 10 45 1 50 10 46 1 51 15 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 16 52 1 57 18 53 1 58 19 54 1 59 21 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 26 61 1 66 27 62 1 67 27 63 1 68 27 64 1 69 28 65 1 70 28 66 1 71 29 67 1 72 34 68 1 73 35 69 1 74 36 70 1 75 36 71 1 76 37 72 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 @SUBSTRUCTURE 1 noname 1