@MOLECULE 50305293 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 6.8193 1.3523 0.2468 O.3 1 noname -0.3786 2 C1 5.9079 1.1228 1.3747 C.3 1 noname 0.0599 3 C2 6.3481 1.8738 -1.0435 C.3 1 noname 0.0599 4 C3 4.4204 0.8235 0.9987 C.3 1 noname 0.0282 5 C4 4.8022 1.9561 -1.2171 C.3 1 noname 0.0282 6 N1 4.1975 0.9104 -0.4318 N.3 1 noname -0.0797 7 C5 3.4768 -0.0336 -1.1283 C.2 1 noname 0.0741 8 N2 4.1738 -0.9698 -1.8650 N.2 1 noname -0.2569 9 C6 2.0617 -0.0322 -1.2453 C.2 1 noname 0.0085 10 C7 3.5919 -1.8603 -2.7220 C.2 1 noname 0.0677 11 N3 1.0842 0.7089 -0.7144 N.2 1 noname -0.2219 12 C8 1.4834 -0.9511 -2.1329 C.2 1 noname 0.1234 13 N4 2.2351 -1.8299 -2.8552 N.2 1 noname -0.2455 14 C9 4.3604 -2.7711 -3.4374 C.2 1 noname -0.0152 15 C10 -0.0730 0.2514 -1.2432 C.2 1 noname -0.0426 16 N5 0.1614 -0.7610 -2.1075 N.3 1 noname 0.0174 17 C11 3.7473 -3.6684 -4.3041 C.2 1 noname -0.0091 18 C12 5.7421 -2.7846 -3.2862 C.2 1 noname -0.0200 19 C13 -0.8047 -1.4791 -2.8419 C.3 1 noname -0.0326 20 C14 4.5159 -4.5792 -5.0195 C.2 1 noname -0.0304 21 C15 6.5107 -3.6954 -4.0016 C.2 1 noname -0.0452 22 C16 -1.2698 -2.6878 -2.0273 C.3 1 noname -0.0211 23 C17 -0.1918 -1.9575 -4.1596 C.3 1 noname -0.0211 24 C18 5.8976 -4.5927 -4.8683 C.2 1 noname -0.0315 25 C19 3.8719 -5.5217 -5.9298 C.3 1 noname 0.0683 26 C20 -2.3181 -3.4670 -2.8241 C.3 1 noname 0.0003 27 C21 -1.2401 -2.7367 -4.9564 C.3 1 noname 0.0003 28 O2 3.1674 -4.8048 -6.9328 O.3 1 noname -0.3915 29 N6 -2.1453 -3.6273 -4.2554 N.3 1 noname -0.2988 30 C22 -3.4527 -3.6070 -4.9093 C.3 1 noname 0.0234 31 C23 -4.2723 -4.6992 -4.3928 C.2 1 noname -0.0597 32 C24 -5.5653 -4.8830 -4.8686 C.2 1 noname -0.0434 33 C25 -3.7596 -5.5553 -3.4251 C.2 1 noname -0.0434 34 C26 -6.3456 -5.9229 -4.3768 C.2 1 noname -0.0282 35 C27 -4.5399 -6.5952 -2.9333 C.2 1 noname -0.0282 36 C28 -5.8329 -6.7790 -3.4091 C.2 1 noname 0.0002 37 O3 -6.5907 -7.7889 -2.9315 O.3 1 noname -0.2751 38 C29 -6.3882 -8.9489 -3.7251 C.3 1 noname 0.0546 39 C30 -7.2471 -10.0935 -3.1838 C.3 1 noname -0.0162 40 C31 -7.0290 -11.3434 -4.0389 C.3 1 noname -0.0002 41 N7 -7.8497 -12.4371 -3.5216 N.3 1 noname -0.3092 42 C32 -7.6412 -13.6314 -4.3387 C.3 1 noname -0.0136 43 C33 -7.4689 -12.7202 -2.1387 C.3 1 noname -0.0136 44 H1 6.2964 0.2230 1.8518 H 1 noname 0.0580 45 H2 5.9091 2.0697 1.9145 H 1 noname 0.0580 46 H3 6.7188 2.8985 -1.0698 H 1 noname 0.0580 47 H4 6.7045 1.1464 -1.7728 H 1 noname 0.0580 48 H5 4.2195 -0.2178 1.2506 H 1 noname 0.0459 49 H6 3.8062 1.6160 1.4264 H 1 noname 0.0459 50 H7 4.4579 2.8915 -0.7759 H 1 noname 0.0459 51 H8 4.5616 1.7216 -2.2540 H 1 noname 0.0459 52 H9 -1.0609 0.6454 -1.0050 H 1 noname 0.1016 53 H10 2.6639 -3.6578 -4.4226 H 1 noname 0.0634 54 H11 6.2229 -2.0810 -2.6066 H 1 noname 0.0630 55 H12 -1.6171 -0.7723 -3.0105 H 1 noname 0.0511 56 H13 7.5942 -3.7060 -3.8831 H 1 noname 0.0622 57 H14 -0.4065 -3.3441 -1.9171 H 1 noname 0.0299 58 H15 -1.7733 -2.2966 -1.1432 H 1 noname 0.0299 59 H16 0.0445 -1.0650 -4.7390 H 1 noname 0.0299 60 H17 0.5968 -2.6644 -3.9016 H 1 noname 0.0299 61 H18 6.5003 -5.3069 -5.4293 H 1 noname 0.0626 62 H19 4.6635 -6.0677 -6.4430 H 1 noname 0.0614 63 H20 3.1201 -6.0633 -5.3557 H 1 noname 0.0614 64 H21 -2.2777 -4.4891 -2.4474 H 1 noname 0.0431 65 H22 -3.2405 -2.8921 -2.7424 H 1 noname 0.0431 66 H23 -1.9040 -1.9866 -5.3862 H 1 noname 0.0431 67 H24 -0.6795 -3.4063 -5.6087 H 1 noname 0.0431 68 H25 2.5605 -4.1872 -6.5182 H 1 noname 0.2105 69 H26 -3.9404 -2.6793 -4.6098 H 1 noname 0.0481 70 H27 -3.2802 -3.8157 -5.9652 H 1 noname 0.0481 71 H28 -5.9674 -4.2117 -5.6274 H 1 noname 0.0626 72 H29 -2.7456 -5.4112 -3.0520 H 1 noname 0.0626 73 H30 -7.3596 -6.0670 -4.7499 H 1 noname 0.0650 74 H31 -4.1378 -7.2665 -2.1745 H 1 noname 0.0650 75 H32 -6.7571 -8.6902 -4.7176 H 1 noname 0.0572 76 H33 -5.3411 -9.2174 -3.5857 H 1 noname 0.0572 77 H34 -6.8714 -10.3247 -2.1870 H 1 noname 0.0303 78 H35 -8.2874 -9.7975 -3.3189 H 1 noname 0.0303 79 H36 -7.4094 -11.1290 -5.0376 H 1 noname 0.0431 80 H37 -5.9933 -11.6562 -3.9057 H 1 noname 0.0431 81 H38 -7.4906 -14.4940 -3.6895 H 1 noname 0.0394 82 H39 -8.5155 -13.7984 -4.9678 H 1 noname 0.0394 83 H40 -6.7620 -13.4923 -4.9678 H 1 noname 0.0394 84 H41 -7.4271 -13.7988 -1.9869 H 1 noname 0.0394 85 H42 -6.4899 -12.2864 -1.9353 H 1 noname 0.0394 86 H43 -8.2060 -12.2864 -1.4629 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 2 44 1 50 2 45 1 51 3 46 1 52 3 47 1 53 4 48 1 54 4 49 1 55 5 50 1 56 5 51 1 57 15 52 1 58 17 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 22 58 1 64 23 59 1 65 23 60 1 66 24 61 1 67 25 62 1 68 25 63 1 69 26 64 1 70 26 65 1 71 27 66 1 72 27 67 1 73 28 68 1 74 30 69 1 75 30 70 1 76 32 71 1 77 33 72 1 78 34 73 1 79 35 74 1 80 38 75 1 81 38 76 1 82 39 77 1 83 39 78 1 84 40 79 1 85 40 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