@MOLECULE 50327419 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.5388 9.8855 0.9855 O.2 1 noname -0.2544 2 C1 4.1757 9.9295 2.1808 C.2 1 noname 0.1203 3 N1 4.5039 11.1065 2.8934 N.3 1 noname -0.1231 4 N2 3.4920 8.8115 2.6620 N.3 1 noname -0.1234 5 C2 5.1646 12.1174 2.2588 C.2 1 noname -0.0014 6 C3 3.1786 7.8321 1.7785 C.2 1 noname -0.0025 7 C4 5.4450 13.2010 3.1418 C.2 1 noname -0.0005 8 C5 5.5560 12.1272 0.8540 C.2 1 noname -0.0005 9 C6 3.1387 6.5616 2.4232 C.2 1 noname -0.0216 10 C7 2.9366 8.0110 0.3561 C.2 1 noname -0.0216 11 C8 6.1338 14.3153 2.5988 C.2 1 noname 0.0047 12 C9 6.2423 13.2501 0.3369 C.2 1 noname 0.0047 13 C10 2.8536 5.4349 1.6310 C.2 1 noname -0.0110 14 C11 2.6667 6.8813 -0.4310 C.2 1 noname -0.0110 15 N3 6.4678 14.2430 1.2611 N.2 1 noname -0.2542 16 C12 2.6234 5.6020 0.2106 C.2 1 noname -0.0178 17 C13 2.3344 4.4631 -0.6008 C.2 1 noname 0.0803 18 N4 2.0895 4.6235 -1.9435 N.2 1 noname -0.2422 19 N5 2.2636 3.2002 -0.0744 N.2 1 noname -0.2420 20 C14 1.8461 3.5724 -2.7665 C.2 1 noname 0.0971 21 C15 2.0033 2.1282 -0.8774 C.2 1 noname 0.0973 22 N6 1.8422 2.3746 -2.1810 N.2 1 noname -0.2290 23 N7 1.5297 3.5576 -4.0942 N.3 1 noname -0.0538 24 N8 1.6273 0.8319 -0.6044 N.3 1 noname -0.0496 25 C16 0.4303 4.3753 -4.5684 C.3 1 noname 0.0296 26 C17 2.1922 2.5869 -4.9522 C.3 1 noname 0.0296 27 C18 0.3898 0.5577 0.0724 C.3 1 noname 0.0412 28 C19 1.9846 -0.3048 -1.4386 C.3 1 noname 0.0412 29 C20 -0.4149 3.6588 -5.6720 C.3 1 noname 0.0600 30 C21 1.1032 1.6085 -5.4774 C.3 1 noname 0.0600 31 C22 0.5638 -0.6659 1.0505 C.3 1 noname 0.0628 32 C23 -0.4240 0.1789 -1.1971 C.3 1 noname -0.0332 33 C24 2.2814 -1.5614 -0.5462 C.3 1 noname 0.0628 34 C25 0.6243 -0.4322 -2.1825 C.3 1 noname -0.0332 35 O2 -0.1906 2.2168 -5.7934 O.3 1 noname -0.3786 36 O3 1.1427 -1.8197 0.3440 O.3 1 noname -0.3780 37 H1 4.2636 11.2264 3.8670 H 1 noname 0.1385 38 H2 3.2287 8.7129 3.6321 H 1 noname 0.1385 39 H3 5.1450 13.1785 4.1895 H 1 noname 0.0655 40 H4 5.3349 11.2928 0.1885 H 1 noname 0.0655 41 H5 3.3211 6.4547 3.4925 H 1 noname 0.0639 42 H6 2.9574 8.9914 -0.1200 H 1 noname 0.0639 43 H7 6.3966 15.1943 3.1874 H 1 noname 0.0839 44 H8 6.5730 13.3433 -0.6975 H 1 noname 0.0839 45 H9 2.8121 4.4551 2.1067 H 1 noname 0.0630 46 H10 2.4968 6.9934 -1.5018 H 1 noname 0.0630 47 H11 -0.2119 4.5077 -3.6977 H 1 noname 0.0459 48 H12 0.9074 5.2397 -5.0302 H 1 noname 0.0459 49 H13 2.5835 3.1499 -5.7995 H 1 noname 0.0459 50 H14 2.8717 2.0285 -4.3082 H 1 noname 0.0459 51 H15 0.0173 1.3854 0.6759 H 1 noname 0.0496 52 H16 2.8721 -0.1504 -2.0523 H 1 noname 0.0496 53 H17 -1.4597 3.7429 -5.3731 H 1 noname 0.0580 54 H18 -0.0882 4.0620 -6.6306 H 1 noname 0.0580 55 H19 1.4611 1.2267 -6.4336 H 1 noname 0.0580 56 H20 0.8838 0.9185 -4.6627 H 1 noname 0.0580 57 H21 1.3039 -0.3879 1.8009 H 1 noname 0.0583 58 H22 -0.4308 -0.9877 1.3591 H 1 noname 0.0583 59 H23 -1.1206 -0.6120 -0.9190 H 1 noname 0.0284 60 H24 -0.7969 1.1033 -1.6383 H 1 noname 0.0284 61 H25 2.3422 -2.4300 -1.2019 H 1 noname 0.0583 62 H26 3.1155 -1.3151 0.1109 H 1 noname 0.0583 63 H27 0.6672 0.2074 -3.0641 H 1 noname 0.0284 64 H28 0.4031 -1.4941 -2.2899 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 32 34 1 41 33 36 1 42 3 37 1 43 4 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 11 43 1 49 12 44 1 50 13 45 1 51 14 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 @SUBSTRUCTURE 1 noname 1