@MOLECULE 50315080 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 5.0050 13.1058 -0.7458 O.2 1 noname -0.2544 2 C1 5.6605 12.1288 -0.3236 C.2 1 noname 0.1202 3 N1 5.0394 11.1371 0.3295 N.3 1 noname -0.1234 4 N2 6.9843 12.0731 -0.5239 N.3 1 noname -0.1233 5 C2 3.7157 11.1927 0.5298 C.2 1 noname -0.0025 6 C3 7.6053 13.0648 -1.1769 C.2 1 noname -0.0053 7 C4 2.9880 9.9678 0.6055 C.2 1 noname -0.0216 8 C5 3.0995 12.4776 0.6576 C.2 1 noname -0.0216 9 C6 8.9785 13.0071 -1.3848 C.2 1 noname -0.0198 10 C7 6.8764 14.1512 -1.6465 C.2 1 noname -0.0198 11 C8 1.5722 10.0344 0.8103 C.2 1 noname -0.0110 12 C9 1.6882 12.5305 0.8612 C.2 1 noname -0.0110 13 C10 9.6227 14.0358 -2.0622 C.2 1 noname -0.0099 14 C11 7.5207 15.1799 -2.3239 C.2 1 noname -0.0099 15 C12 0.9152 11.3081 0.9301 C.2 1 noname -0.0178 16 C13 8.8938 15.1222 -2.5317 C.2 1 noname -0.0110 17 C14 -0.4996 11.3367 1.1108 C.2 1 noname 0.0804 18 C15 9.5381 16.1509 -3.2091 C.2 1 noname 0.0106 19 N3 -1.1312 12.5503 1.2673 N.2 1 noname -0.2419 20 N4 -1.2588 10.1942 1.1644 N.2 1 noname -0.2418 21 O2 8.8826 17.1279 -3.6314 O.2 1 noname -0.2964 22 N5 10.8618 16.0952 -3.4095 N.3 1 noname -0.0772 23 C16 -2.4727 12.6036 1.4023 C.2 1 noname 0.0973 24 C17 -2.6136 10.2416 1.3198 C.2 1 noname 0.0974 25 C18 11.5154 17.1387 -4.0966 C.3 1 noname 0.0158 26 N6 -3.1501 11.4555 1.4087 N.2 1 noname -0.2287 27 N7 -3.2379 13.7132 1.6005 N.3 1 noname -0.0519 28 N8 -3.5666 9.3115 1.6690 N.3 1 noname -0.0496 29 C19 13.0112 16.8306 -4.1883 C.3 1 noname 0.0106 30 C20 -2.9416 14.6100 2.6942 C.3 1 noname 0.0380 31 C21 -4.4820 13.8454 0.8683 C.3 1 noname 0.0299 32 C22 -3.5052 8.6673 2.9494 C.3 1 noname 0.0412 33 C23 -4.9529 9.3698 1.2321 C.3 1 noname 0.0412 34 N9 13.6888 17.9126 -4.9008 N.3 1 noname -0.3080 35 C24 -4.2275 15.1869 3.4116 C.3 1 noname 0.0625 36 C25 -2.0645 13.8903 3.7206 C.3 1 noname -0.0468 37 C26 -5.6669 13.7750 1.8835 C.3 1 noname 0.0600 38 C27 -3.9838 7.1649 2.8279 C.3 1 noname 0.0628 39 C28 -4.5696 9.5693 3.6504 C.3 1 noname -0.0332 40 C29 -5.4408 7.9000 0.9586 C.3 1 noname 0.0628 41 C30 -5.5529 10.0171 2.5253 C.3 1 noname -0.0332 42 C31 15.1182 17.6182 -4.9885 C.3 1 noname -0.0136 43 C32 13.4934 19.1688 -4.1789 C.3 1 noname -0.0136 44 O3 -5.4886 14.4948 3.1446 O.3 1 noname -0.3783 45 O4 -5.2969 7.0964 2.1761 O.3 1 noname -0.3780 46 H1 5.5691 10.3477 0.6706 H 1 noname 0.1385 47 H2 7.5139 11.2837 -0.1827 H 1 noname 0.1385 48 H3 3.4986 9.0095 0.5097 H 1 noname 0.0639 49 H4 3.6899 13.3922 0.6014 H 1 noname 0.0639 50 H5 9.5501 12.1551 -1.0166 H 1 noname 0.0639 51 H6 5.7996 14.1965 -1.4835 H 1 noname 0.0639 52 H7 0.9930 9.1133 0.8750 H 1 noname 0.0630 53 H8 1.2024 13.5008 0.9636 H 1 noname 0.0630 54 H9 10.6995 13.9905 -2.2251 H 1 noname 0.0631 55 H10 6.9491 16.0318 -2.6921 H 1 noname 0.0631 56 H11 11.3537 15.2886 -3.0523 H 1 noname 0.1313 57 H12 11.1027 17.1227 -5.1053 H 1 noname 0.0446 58 H13 11.3880 18.0211 -3.4696 H 1 noname 0.0446 59 H14 13.4119 16.8415 -3.1747 H 1 noname 0.0443 60 H15 13.1266 15.9431 -4.8105 H 1 noname 0.0443 61 H16 -2.3984 15.4112 2.1931 H 1 noname 0.0493 62 H17 -4.4640 14.8454 0.4348 H 1 noname 0.0459 63 H18 -4.5368 12.9711 0.2198 H 1 noname 0.0459 64 H19 -2.5067 8.6401 3.3857 H 1 noname 0.0496 65 H20 -5.1410 9.9254 0.3134 H 1 noname 0.0496 66 H21 -4.0799 15.0486 4.4827 H 1 noname 0.0582 67 H22 -4.3920 16.1862 3.0087 H 1 noname 0.0582 68 H23 -2.3893 14.1568 4.7265 H 1 noname 0.0247 69 H24 -2.1543 12.8127 3.5834 H 1 noname 0.0247 70 H25 -1.0252 14.1888 3.5834 H 1 noname 0.0247 71 H26 -6.5110 14.2779 1.4117 H 1 noname 0.0580 72 H27 -5.7545 12.7318 2.1873 H 1 noname 0.0580 73 H28 -3.3012 6.6501 2.1517 H 1 noname 0.0583 74 H29 -4.1441 6.7824 3.8359 H 1 noname 0.0583 75 H30 -5.1281 8.9408 4.3440 H 1 noname 0.0284 76 H31 -4.0579 10.4605 4.0136 H 1 noname 0.0284 77 H32 -6.5115 7.9339 0.7572 H 1 noname 0.0583 78 H33 -4.7635 7.4513 0.2320 H 1 noname 0.0583 79 H34 -5.4795 11.1001 2.4264 H 1 noname 0.0284 80 H35 -6.5194 9.5518 2.7189 H 1 noname 0.0284 81 H36 15.5338 17.5326 -3.9844 H 1 noname 0.0394 82 H37 15.2637 16.6795 -5.5231 H 1 noname 0.0394 83 H38 15.6228 18.4229 -5.5231 H 1 noname 0.0394 84 H39 13.5228 18.9797 -3.1059 H 1 noname 0.0394 85 H40 14.2852 19.8685 -4.4464 H 1 noname 0.0394 86 H41 12.5264 19.5949 -4.4464 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 30 27 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 32 38 1 41 32 39 1 42 33 40 1 43 33 41 1 44 34 42 1 45 34 43 1 46 35 44 1 47 37 44 1 48 38 45 1 49 39 41 1 50 40 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 22 56 1 62 25 57 1 63 25 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 35 66 1 72 35 67 1 73 36 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 42 81 1 87 42 82 1 88 42 83 1 89 43 84 1 90 43 85 1 91 43 86 1 @SUBSTRUCTURE 1 noname 1