@MOLECULE 50315071 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 4.5467 9.6440 0.9995 O.2 1 noname -0.2544 2 C1 4.2106 9.6337 2.2034 C.2 1 noname 0.1202 3 N1 3.5453 8.5839 2.7043 N.3 1 noname -0.1234 4 N2 4.5155 10.6725 2.9930 N.3 1 noname -0.1233 5 C2 3.2405 7.5451 1.9147 C.2 1 noname -0.0027 6 C3 5.1807 11.7223 2.4920 C.2 1 noname -0.0053 7 C4 3.0207 7.7452 0.5568 C.2 1 noname -0.0217 8 C5 3.1440 6.2673 2.4534 C.2 1 noname -0.0217 9 C6 5.4969 12.7999 3.3112 C.2 1 noname -0.0198 10 C7 5.5545 11.7337 1.1533 C.2 1 noname -0.0198 11 C8 2.7045 6.6676 -0.2623 C.2 1 noname -0.0112 12 C9 2.8277 5.1898 1.6343 C.2 1 noname -0.0112 13 C10 6.1870 13.8889 2.7915 C.2 1 noname -0.0099 14 C11 6.2445 12.8227 0.6337 C.2 1 noname -0.0099 15 C12 2.6080 5.3899 0.2765 C.2 1 noname -0.0179 16 C13 6.5608 13.9003 1.4528 C.2 1 noname -0.0110 17 C14 2.2917 4.3124 -0.5426 C.2 1 noname 0.0825 18 C15 7.2508 14.9893 0.9331 C.2 1 noname 0.0106 19 N3 2.1987 3.0806 -0.0233 N.2 1 noname -0.2149 20 N4 2.0798 4.5053 -1.8516 N.2 1 noname -0.2363 21 O2 7.5870 14.9995 -0.2708 O.2 1 noname -0.2964 22 N5 7.5557 16.0281 1.7228 N.3 1 noname -0.0772 23 C16 1.8938 2.0418 -0.8129 C.2 1 noname 0.0996 24 C17 1.7750 3.4665 -2.6413 C.2 1 noname 0.0720 25 C18 8.2557 17.1327 1.1956 C.3 1 noname 0.0158 26 N6 1.6819 2.2347 -2.1219 N.2 1 noname -0.2227 27 N7 1.8008 0.8100 -0.2936 N.3 1 noname -0.0502 28 C19 1.5442 3.6767 -4.0675 C.3 1 noname 0.0868 29 C20 8.4744 18.1711 2.2979 C.3 1 noname 0.0106 30 C21 0.4114 0.5649 0.1474 C.3 1 noname 0.0412 31 C22 2.0464 -0.1929 -1.3548 C.3 1 noname 0.0412 32 C23 0.0608 3.9652 -4.3070 C.3 1 noname -0.0195 33 C24 1.9507 2.4205 -4.8406 C.3 1 noname -0.0195 34 N8 9.2002 19.3165 1.7513 N.3 1 noname -0.3080 35 C25 0.4355 -0.7734 0.9769 C.3 1 noname 0.0628 36 C26 -0.3189 0.4538 -1.2032 C.3 1 noname -0.0332 37 C27 2.1427 -1.6028 -0.6661 C.3 1 noname 0.0628 38 C28 0.7843 0.0196 -2.2153 C.3 1 noname -0.0332 39 C29 -0.1811 4.1855 -5.8016 C.3 1 noname 0.0474 40 C30 1.7088 2.6408 -6.3352 C.3 1 noname 0.0474 41 C31 9.4092 20.3087 2.8046 C.3 1 noname -0.0136 42 C32 10.4944 18.8726 1.2362 C.3 1 noname -0.0136 43 O3 0.9791 -1.8808 0.1836 O.3 1 noname -0.3780 44 O4 0.5504 3.3885 -6.7533 O.3 1 noname -0.3812 45 H1 3.2737 8.5756 3.6771 H 1 noname 0.1385 46 H2 4.2438 10.6642 3.9658 H 1 noname 0.1385 47 H3 3.0964 8.7471 0.1344 H 1 noname 0.0639 48 H4 3.3163 6.1104 3.5182 H 1 noname 0.0639 49 H5 5.2038 12.7909 4.3610 H 1 noname 0.0639 50 H6 5.3065 10.8887 0.5110 H 1 noname 0.0639 51 H7 2.5321 6.8246 -1.3271 H 1 noname 0.0630 52 H8 2.7520 4.1878 2.0568 H 1 noname 0.0630 53 H9 6.4350 14.7339 3.4338 H 1 noname 0.0631 54 H10 6.5376 12.8317 -0.4162 H 1 noname 0.0631 55 H11 7.2658 15.9798 2.6890 H 1 noname 0.1313 56 H12 9.2291 16.7424 0.8986 H 1 noname 0.0446 57 H13 7.5908 17.5656 0.4482 H 1 noname 0.0446 58 H14 2.1556 4.5281 -4.3665 H 1 noname 0.0386 59 H15 7.4954 18.5489 2.5926 H 1 noname 0.0443 60 H16 9.1336 17.7257 3.0430 H 1 noname 0.0443 61 H17 -0.0304 1.3434 0.7693 H 1 noname 0.0496 62 H18 2.9623 -0.0667 -1.9320 H 1 noname 0.0496 63 H19 -0.4840 3.0627 -4.0298 H 1 noname 0.0297 64 H20 -0.1603 4.9097 -3.8099 H 1 noname 0.0297 65 H21 3.0266 2.3049 -4.7096 H 1 noname 0.0297 66 H22 1.2749 1.6252 -4.5263 H 1 noname 0.0297 67 H23 1.1392 -0.6404 1.7986 H 1 noname 0.0583 68 H24 -0.5976 -1.0527 1.1839 H 1 noname 0.0583 69 H25 -1.0397 -0.3598 -1.1220 H 1 noname 0.0284 70 H26 -0.6542 1.4534 -1.4796 H 1 noname 0.0284 71 H27 2.1020 -2.3552 -1.4537 H 1 noname 0.0583 72 H28 2.9907 -1.5755 0.0183 H 1 noname 0.0583 73 H29 0.9776 0.8600 -2.8819 H 1 noname 0.0284 74 H30 0.4995 -0.9485 -2.6273 H 1 noname 0.0284 75 H31 -1.2187 3.9047 -5.9822 H 1 noname 0.0566 76 H32 0.1534 5.2011 -6.0132 H 1 noname 0.0566 77 H33 2.5421 3.2488 -6.6875 H 1 noname 0.0566 78 H34 1.5376 1.6519 -6.7604 H 1 noname 0.0566 79 H35 9.5969 19.8005 3.7504 H 1 noname 0.0394 80 H36 10.2662 20.9326 2.5510 H 1 noname 0.0394 81 H37 8.5203 20.9326 2.8975 H 1 noname 0.0394 82 H38 11.1586 18.6448 2.0699 H 1 noname 0.0394 83 H39 10.3561 17.9792 0.6273 H 1 noname 0.0394 84 H40 10.9335 19.6629 0.6273 H 1 noname 0.0394 @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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 33 40 1 43 34 41 1 44 34 42 1 45 35 43 1 46 36 38 1 47 37 43 1 48 39 44 1 49 40 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 22 55 1 61 25 56 1 62 25 57 1 63 28 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 39 75 1 81 39 76 1 82 40 77 1 83 40 78 1 84 41 79 1 85 41 80 1 86 41 81 1 87 42 82 1 88 42 83 1 89 42 84 1 @SUBSTRUCTURE 1 noname 1