@MOLECULE 50315062 81 87 1 SMALL USER_CHARGES @ATOM 1 O1 2.4104 8.3930 4.1414 O.2 1 noname -0.2544 2 C1 3.2644 9.2003 3.7156 C.2 1 noname 0.1197 3 N1 3.5861 10.2498 4.6150 N.3 1 noname -0.1327 4 N2 3.7388 8.9215 2.4448 N.3 1 noname -0.1234 5 C2 3.0384 10.2219 5.8903 C.2 1 noname -0.0525 6 C3 3.4127 7.7336 1.8841 C.2 1 noname -0.0026 7 C4 3.3651 11.3388 6.7370 C.2 1 noname -0.0357 8 C5 2.1759 9.1387 6.3451 C.2 1 noname -0.0357 9 C6 3.2904 7.9038 0.4838 C.2 1 noname -0.0217 10 C7 3.1982 6.4709 2.5610 C.2 1 noname -0.0217 11 C8 2.8285 11.3608 8.0603 C.2 1 noname -0.0584 12 C9 1.6236 9.1733 7.6244 C.2 1 noname -0.0584 13 C10 2.9537 6.7789 -0.2866 C.2 1 noname -0.0111 14 C11 2.8634 5.3418 1.7786 C.2 1 noname -0.0111 15 C12 1.9704 10.2706 8.4805 C.2 1 noname -0.0308 16 C13 2.7663 5.5035 0.3604 C.2 1 noname -0.0178 17 N3 1.3933 10.2046 9.7366 N.3 1 noname -0.1341 18 C14 2.5281 4.3535 -0.4298 C.2 1 noname 0.0847 19 C15 0.4880 11.2695 10.1549 C.3 1 noname 0.0159 20 C16 1.5187 9.0070 10.5726 C.3 1 noname 0.0159 21 N4 2.2699 3.1041 0.0741 N.2 1 noname -0.2138 22 N5 2.5410 4.5061 -1.7760 N.2 1 noname -0.2284 23 C17 -0.7587 10.7662 10.9558 C.3 1 noname 0.0112 24 C18 0.0900 8.3722 10.6544 C.3 1 noname 0.0112 25 C19 2.0927 2.0475 -0.7665 C.2 1 noname 0.1018 26 C20 2.3398 3.4975 -2.6396 C.2 1 noname 0.0832 27 N6 -1.0582 9.3073 10.8793 N.3 1 noname -0.3037 28 N7 2.1719 2.2787 -2.0965 N.2 1 noname -0.2149 29 N8 1.5979 0.8008 -0.4695 N.3 1 noname -0.0499 30 C21 2.1422 3.7182 -3.9886 C.2 1 noname 0.0314 31 C22 -1.7935 8.8974 12.0746 C.3 1 noname -0.0132 32 C23 0.2976 0.6370 0.1193 C.3 1 noname 0.0412 33 C24 1.9586 -0.3973 -1.1944 C.3 1 noname 0.0412 34 C25 1.7533 2.6746 -4.7572 C.2 1 noname -0.0233 35 C26 2.2054 5.0928 -4.5188 C.3 1 noname -0.0007 36 C27 0.3229 -0.5208 1.1902 C.3 1 noname 0.0628 37 C28 -0.4282 0.2089 -1.1861 C.3 1 noname -0.0332 38 C29 2.1087 -1.6064 -0.1997 C.3 1 noname 0.0628 39 C30 0.6657 -0.4998 -2.0472 C.3 1 noname -0.0332 40 C31 1.2874 2.8657 -6.1203 C.3 1 noname 0.0655 41 C32 0.9553 5.3054 -5.4106 C.3 1 noname 0.0513 42 O2 0.9011 -1.7491 0.6246 O.3 1 noname -0.3780 43 O3 0.6341 4.1698 -6.2839 O.3 1 noname -0.3769 44 H1 4.1981 11.0084 4.3503 H 1 noname 0.1385 45 H2 4.3147 9.5754 1.9341 H 1 noname 0.1385 46 H3 4.0037 12.1487 6.3843 H 1 noname 0.0639 47 H4 1.9382 8.2825 5.7136 H 1 noname 0.0639 48 H5 3.4510 8.8733 0.0122 H 1 noname 0.0639 49 H6 3.2875 6.3718 3.6429 H 1 noname 0.0639 50 H7 3.0670 12.1865 8.7308 H 1 noname 0.0639 51 H8 0.9499 8.3772 7.9414 H 1 noname 0.0639 52 H9 2.8402 6.8934 -1.3646 H 1 noname 0.0630 53 H10 2.6856 4.3771 2.2538 H 1 noname 0.0630 54 H11 1.0819 11.8796 10.8354 H 1 noname 0.0448 55 H12 0.1196 11.6954 9.2216 H 1 noname 0.0448 56 H13 2.1704 8.3216 10.0309 H 1 noname 0.0448 57 H14 1.7992 9.3548 11.5668 H 1 noname 0.0448 58 H15 -0.5340 10.9387 12.0083 H 1 noname 0.0443 59 H16 -1.6263 11.2420 10.4987 H 1 noname 0.0443 60 H17 -0.1045 7.9407 9.6725 H 1 noname 0.0443 61 H18 0.0937 7.7351 11.5387 H 1 noname 0.0443 62 H19 -1.8253 7.8091 12.1262 H 1 noname 0.0394 63 H20 -1.2937 9.2888 12.9607 H 1 noname 0.0394 64 H21 -2.8098 9.2888 12.0280 H 1 noname 0.0394 65 H22 -0.0761 1.5231 0.6324 H 1 noname 0.0496 66 H23 2.9009 -0.3261 -1.7377 H 1 noname 0.0496 67 H24 1.8143 1.6941 -4.2851 H 1 noname 0.0604 68 H25 2.1233 5.7578 -3.6591 H 1 noname 0.0341 69 H26 3.0870 5.1352 -5.1584 H 1 noname 0.0341 70 H27 1.0073 -0.2224 1.9844 H 1 noname 0.0583 71 H28 -0.7102 -0.7746 1.4279 H 1 noname 0.0583 72 H29 -1.1760 -0.5375 -0.9181 H 1 noname 0.0284 73 H30 -0.7276 1.1167 -1.7099 H 1 noname 0.0284 74 H31 2.1622 -2.5195 -0.7926 H 1 noname 0.0583 75 H32 2.9081 -1.3634 0.5002 H 1 noname 0.0583 76 H33 0.8163 0.0910 -2.9507 H 1 noname 0.0284 77 H34 0.4012 -1.5545 -2.1236 H 1 noname 0.0284 78 H35 2.1793 2.8844 -6.7466 H 1 noname 0.0611 79 H36 0.5196 2.1105 -6.2878 H 1 noname 0.0611 80 H37 0.1005 5.3875 -4.7393 H 1 noname 0.0569 81 H38 1.1917 6.1208 -6.0942 H 1 noname 0.0569 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 35 41 1 45 36 42 1 46 37 39 1 47 38 42 1 48 40 43 1 49 41 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 19 54 1 61 19 55 1 62 20 56 1 63 20 57 1 64 23 58 1 65 23 59 1 66 24 60 1 67 24 61 1 68 31 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 33 66 1 73 34 67 1 74 35 68 1 75 35 69 1 76 36 70 1 77 36 71 1 78 37 72 1 79 37 73 1 80 38 74 1 81 38 75 1 82 39 76 1 83 39 77 1 84 40 78 1 85 40 79 1 86 41 80 1 87 41 81 1 @SUBSTRUCTURE 1 noname 1