@MOLECULE 50378662 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2859 -0.1935 -18.1976 O.2 1 noname -0.2544 2 C1 -6.7119 0.6027 -17.4236 C.2 1 noname 0.1202 3 N1 -7.4593 1.2066 -16.3917 N.3 1 noname -0.1234 4 N2 -5.3429 0.8648 -17.6124 N.3 1 noname -0.1232 5 C2 -8.8158 1.2019 -16.4858 C.2 1 noname -0.0025 6 C3 -4.7314 0.4480 -18.7500 C.2 1 noname -0.0049 7 C4 -9.5017 1.5121 -17.7180 C.2 1 noname -0.0216 8 C5 -9.4975 0.8318 -15.2876 C.2 1 noname -0.0216 9 C6 -3.4296 -0.0762 -18.5160 C.2 1 noname -0.0197 10 C7 -5.3514 0.4606 -20.0630 C.2 1 noname -0.0197 11 C8 -10.9053 1.4134 -17.7532 C.2 1 noname -0.0110 12 C9 -10.9112 0.7405 -15.3296 C.2 1 noname -0.0110 13 C10 -2.7084 -0.6097 -19.6168 C.2 1 noname -0.0094 14 C11 -4.6268 -0.0459 -21.1626 C.2 1 noname -0.0094 15 C12 -11.6005 1.0301 -16.5611 C.2 1 noname -0.0178 16 C13 -3.3117 -0.5386 -20.9139 C.2 1 noname -0.0108 17 C14 -13.0160 0.9796 -16.6073 C.2 1 noname 0.0802 18 C15 -2.4791 -0.8079 -22.0968 C.2 1 noname 0.0145 19 N3 -13.7385 0.6896 -15.5057 N.2 1 noname -0.2427 20 N4 -13.7192 1.2595 -17.7317 N.2 1 noname -0.2427 21 O2 -2.4406 -1.9399 -22.6255 O.2 1 noname -0.2950 22 N5 -1.6793 0.3383 -22.6383 N.3 1 noname -0.0662 23 C16 -15.0912 0.6750 -15.4782 C.2 1 noname 0.0970 24 C17 -15.0735 1.2650 -17.7870 C.2 1 noname 0.0970 25 C18 -0.5832 -0.2397 -23.4889 C.3 1 noname 0.0189 26 C19 -1.3140 1.4657 -21.6898 C.3 1 noname 0.0189 27 N6 -15.7578 0.9476 -16.6433 N.2 1 noname -0.2297 28 N7 -15.6680 0.3980 -14.2690 N.3 1 noname -0.0538 29 N8 -15.6485 1.6175 -18.9802 N.3 1 noname -0.0538 30 C20 0.7219 -0.5578 -22.6802 C.3 1 noname 0.0113 31 C21 0.2078 1.5463 -21.3294 C.3 1 noname 0.0113 32 C22 -16.6289 -0.6822 -14.1674 C.3 1 noname 0.0296 33 C23 -15.1608 1.0632 -13.0723 C.3 1 noname 0.0296 34 C24 -16.6527 0.7576 -19.5797 C.3 1 noname 0.0296 35 C25 -15.1305 2.7822 -19.6909 C.3 1 noname 0.0296 36 N9 0.9502 0.2508 -21.4408 N.3 1 noname -0.3037 37 C26 -16.2338 -1.6591 -13.0072 C.3 1 noname 0.0600 38 C27 -14.6561 -0.0090 -12.0509 C.3 1 noname 0.0600 39 C28 -16.3958 0.5646 -21.1131 C.3 1 noname 0.0600 40 C29 -14.7209 2.3881 -21.1472 C.3 1 noname 0.0600 41 C30 2.3822 0.4939 -21.2744 C.3 1 noname -0.0132 42 O3 -14.8919 -1.3773 -12.5056 O.3 1 noname -0.3786 43 O4 -15.0557 1.0065 -21.4820 O.3 1 noname -0.3786 44 H1 -7.0254 1.6403 -15.5894 H 1 noname 0.1385 45 H2 -4.7929 1.3577 -16.9235 H 1 noname 0.1385 46 H3 -8.9638 1.8187 -18.6151 H 1 noname 0.0639 47 H4 -8.9536 0.6246 -14.3660 H 1 noname 0.0639 48 H5 -2.9948 -0.0692 -17.5165 H 1 noname 0.0639 49 H6 -6.3573 0.8489 -20.2226 H 1 noname 0.0639 50 H7 -11.4395 1.6280 -18.6788 H 1 noname 0.0630 51 H8 -11.4581 0.4530 -14.4317 H 1 noname 0.0630 52 H9 -1.7258 -1.0584 -19.4711 H 1 noname 0.0631 53 H10 -5.0640 -0.0562 -22.1610 H 1 noname 0.0631 54 H11 -0.9720 -1.1931 -23.8466 H 1 noname 0.0449 55 H12 -0.3290 0.5465 -24.1999 H 1 noname 0.0449 56 H13 -1.5481 2.3807 -22.2339 H 1 noname 0.0449 57 H14 -1.8361 1.2351 -20.7612 H 1 noname 0.0449 58 H15 0.6144 -1.5806 -22.3192 H 1 noname 0.0443 59 H16 1.5553 -0.2944 -23.3315 H 1 noname 0.0443 60 H17 0.6684 2.1946 -22.0749 H 1 noname 0.0443 61 H18 0.2621 1.8069 -20.2724 H 1 noname 0.0443 62 H19 -17.5695 -0.2026 -13.8965 H 1 noname 0.0459 63 H20 -16.5460 -1.2271 -15.1078 H 1 noname 0.0459 64 H21 -14.2993 1.6431 -13.4033 H 1 noname 0.0459 65 H22 -16.0208 1.5678 -12.6318 H 1 noname 0.0459 66 H23 -16.5197 -0.2104 -19.0964 H 1 noname 0.0459 67 H24 -17.5918 1.2991 -19.4659 H 1 noname 0.0459 68 H25 -15.9677 3.4771 -19.7565 H 1 noname 0.0459 69 H26 -14.2251 3.0686 -19.1559 H 1 noname 0.0459 70 H27 -16.8981 -1.4588 -12.1666 H 1 noname 0.0580 71 H28 -16.1739 -2.6631 -13.4274 H 1 noname 0.0580 72 H29 -13.5715 0.0821 -11.9938 H 1 noname 0.0580 73 H30 -15.2598 0.0923 -11.1490 H 1 noname 0.0580 74 H31 -16.4088 -0.5057 -21.3189 H 1 noname 0.0580 75 H32 -17.0722 1.2309 -21.6486 H 1 noname 0.0580 76 H33 -15.3229 2.9912 -21.8270 H 1 noname 0.0580 77 H34 -13.6330 2.4298 -21.1998 H 1 noname 0.0580 78 H35 2.6229 0.5348 -20.2121 H 1 noname 0.0394 79 H36 2.9447 -0.3133 -21.7436 H 1 noname 0.0394 80 H37 2.6468 1.4415 -21.7436 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 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 37 42 1 46 38 42 1 47 39 43 1 48 40 43 1 49 3 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 13 52 1 58 14 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 37 70 1 76 37 71 1 77 38 72 1 78 38 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 41 78 1 84 41 79 1 85 41 80 1 @SUBSTRUCTURE 1 noname 1