@MOLECULE 118704585 101 107 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2039 -3.2053 0.2760 O.3 1 noname -0.1977 2 O2 -4.0973 -0.1911 2.8336 O.2 1 noname -0.2870 3 O3 -6.7469 -1.5273 2.2796 O.2 1 noname -0.2947 4 O4 -7.2201 1.1836 -1.7458 O.2 1 noname -0.2901 5 O5 -3.4945 -2.6846 0.7555 O.2 1 noname -0.2503 6 N1 -4.6022 0.9195 0.6116 N.3 1 noname -0.0487 7 N2 -7.9203 -6.8411 1.3013 N.3 1 noname -0.3002 8 N3 -1.7646 -0.9661 0.6842 N.3 1 noname -0.0120 9 N4 -6.3994 -3.1021 0.4941 N.3 1 noname -0.0695 10 N5 -6.1836 3.0269 -0.6261 N.3 1 noname -0.0695 11 C1 -2.6208 0.2742 0.7515 C.3 1 noname 0.1134 12 C2 -3.5340 0.7485 -0.4073 C.3 1 noname 0.0610 13 C3 -7.1243 -5.9734 0.3919 C.3 1 noname 0.0121 14 C4 -6.0694 0.7362 0.3850 C.3 1 noname 0.0996 15 C5 -3.8492 0.2331 1.6842 C.2 1 noname 0.0580 16 C6 -5.7772 -5.4529 1.0397 C.3 1 noname -0.0241 17 C7 -8.1091 -4.9318 -0.2576 C.3 1 noname -0.0241 18 C8 -5.9240 -4.0067 1.5847 C.3 1 noname 0.0072 19 C9 -7.5529 -3.5056 -0.3835 C.3 1 noname 0.0072 20 C10 -6.5196 -0.6706 -0.0305 C.3 1 noname 0.0460 21 C11 -0.4870 -0.9771 -0.0591 C.3 1 noname 0.0694 22 C12 -7.3083 -8.2086 1.4099 C.3 1 noname -0.0015 23 C13 -8.5220 -6.1442 2.4982 C.3 1 noname -0.0015 24 C14 -6.5748 -1.7593 1.0634 C.2 1 noname 0.0429 25 C15 -3.6769 -0.2443 -1.4460 C.2 1 noname -0.0600 26 C16 -7.6313 -8.9122 2.7676 C.3 1 noname -0.0403 27 C17 -7.6667 -6.4386 3.7641 C.3 1 noname -0.0403 28 C18 -7.4035 -7.9778 4.0045 C.3 1 noname -0.0509 29 C19 -0.0317 -2.3880 0.3526 C.3 1 noname 0.0780 30 C20 -6.5634 1.6210 -0.7763 C.2 1 noname 0.0484 31 C21 -2.3039 -2.3411 0.5908 C.2 1 noname 0.0578 32 C22 0.3998 0.1843 0.2937 C.2 1 noname -0.0461 33 C23 -3.5776 -0.0278 -2.7643 C.2 1 noname -0.0515 34 C24 0.9773 0.3354 1.6102 C.2 1 noname -0.0515 35 C25 0.5648 1.2315 -0.6861 C.2 1 noname -0.0515 36 C26 -6.5604 3.9676 -1.6065 C.3 1 noname 0.0364 37 C27 -3.6114 -1.0018 -3.7437 C.2 1 noname -0.0452 38 C28 1.7027 1.5189 1.9477 C.2 1 noname -0.0590 39 C29 1.2802 2.4227 -0.3602 C.2 1 noname -0.0590 40 C30 -6.0658 5.2885 -1.2291 C.2 1 noname -0.0474 41 C31 -5.9621 3.5653 -2.9559 C.3 1 noname -0.0451 42 C32 1.8320 2.5415 0.9546 C.2 1 noname -0.0612 43 C33 -3.6944 -0.5397 -5.1004 C.2 1 noname -0.0522 44 C34 -3.5061 -2.4115 -3.4500 C.2 1 noname -0.0522 45 C35 -6.4739 5.8679 -0.0334 C.2 1 noname -0.0523 46 C36 -5.1869 5.9665 -2.0656 C.2 1 noname -0.0523 47 C37 -3.6724 -1.4841 -6.1757 C.2 1 noname -0.0592 48 C38 -3.4789 -3.3618 -4.5154 C.2 1 noname -0.0592 49 C39 -3.5617 -2.8767 -5.8593 C.2 1 noname -0.0632 50 C40 -6.0030 7.1254 0.3259 C.2 1 noname -0.0592 51 C41 -4.7160 7.2240 -1.7064 C.2 1 noname -0.0592 52 C42 -5.1240 7.8034 -0.5106 C.2 1 noname -0.0613 53 H1 -2.0089 1.1161 1.0831 H 1 noname 0.0590 54 H2 -3.2605 1.7369 -0.7947 H 1 noname 0.0538 55 H3 -6.7620 -6.6322 -0.3973 H 1 noname 0.0468 56 H4 -6.6186 1.0453 1.2799 H 1 noname 0.0574 57 H5 -9.0401 -4.9100 0.3087 H 1 noname 0.0296 58 H6 -8.4108 -5.2882 -1.2425 H 1 noname 0.0296 59 H7 -5.4831 -6.1188 1.8510 H 1 noname 0.0296 60 H8 -5.0328 -5.4199 0.2441 H 1 noname 0.0296 61 H9 -8.3649 -2.7875 -0.2692 H 1 noname 0.0436 62 H10 -6.6436 -3.9982 2.4033 H 1 noname 0.0436 63 H11 -5.0004 -3.6223 2.0175 H 1 noname 0.0436 64 H12 -7.1648 -3.4232 -1.3987 H 1 noname 0.0436 65 H13 -7.4856 -0.6098 -0.5317 H 1 noname 0.0382 66 H14 -5.8895 -1.0327 -0.8428 H 1 noname 0.0382 67 H15 -0.6598 -1.0330 -1.1447 H 1 noname 0.0548 68 H16 -9.5389 -6.5041 2.6550 H 1 noname 0.0430 69 H17 -8.5748 -5.0671 2.3393 H 1 noname 0.0430 70 H18 -7.6591 -8.8301 0.5861 H 1 noname 0.0430 71 H19 -6.2289 -8.0725 1.3437 H 1 noname 0.0430 72 H20 -3.8661 -1.1720 -1.1567 H 1 noname 0.0593 73 H21 -8.1556 -6.0124 4.6402 H 1 noname 0.0279 74 H22 -6.6915 -5.9845 3.5880 H 1 noname 0.0279 75 H23 -8.6645 -9.2595 2.7600 H 1 noname 0.0279 76 H24 -7.0365 -9.8198 2.8696 H 1 noname 0.0279 77 H25 -8.0130 -8.3246 4.8390 H 1 noname 0.0267 78 H26 -6.3603 -8.0525 4.3114 H 1 noname 0.0267 79 H27 0.3303 -2.3675 1.3805 H 1 noname 0.0593 80 H28 0.7811 -2.7633 -0.2692 H 1 noname 0.0593 81 H29 -3.4708 0.9102 -3.0622 H 1 noname 0.0626 82 H30 -5.6728 3.3113 0.1480 H 1 noname 0.1316 83 H31 0.8663 -0.4064 2.3014 H 1 noname 0.0626 84 H32 0.1671 1.1192 -1.6186 H 1 noname 0.0626 85 H33 -7.6473 3.9954 -1.6847 H 1 noname 0.0517 86 H34 2.1178 1.6323 2.8725 H 1 noname 0.0622 87 H35 1.3949 3.1691 -1.0459 H 1 noname 0.0622 88 H36 -6.2534 4.2926 -3.7138 H 1 noname 0.0250 89 H37 -6.3313 2.5792 -3.2376 H 1 noname 0.0250 90 H38 -4.8752 3.5376 -2.8777 H 1 noname 0.0250 91 H39 2.3400 3.3927 1.1948 H 1 noname 0.0622 92 H40 -3.7689 0.4584 -5.2973 H 1 noname 0.0628 93 H41 -3.4512 -2.7284 -2.4820 H 1 noname 0.0628 94 H42 -7.1189 5.3703 0.5805 H 1 noname 0.0626 95 H43 -4.8874 5.5413 -2.9431 H 1 noname 0.0626 96 H44 -3.7341 -1.1726 -7.1451 H 1 noname 0.0622 97 H45 -3.4024 -4.3607 -4.3236 H 1 noname 0.0622 98 H46 -3.5410 -3.5512 -6.6241 H 1 noname 0.0622 99 H47 -6.3024 7.5506 1.2033 H 1 noname 0.0622 100 H48 -4.0710 7.7216 -2.3202 H 1 noname 0.0622 101 H49 -4.7785 8.7262 -0.2470 H 1 noname 0.0622 @BOND 1 1 29 1 2 1 31 1 3 2 15 2 4 3 24 2 5 4 30 2 6 5 31 2 7 6 12 1 8 6 14 1 9 6 15 1 10 7 13 1 11 7 22 1 12 7 23 1 13 11 8 1 14 8 21 1 15 8 31 1 16 9 18 1 17 9 19 1 18 9 24 1 19 10 30 1 20 36 10 1 21 10 82 1 22 11 12 1 23 11 15 1 24 11 53 1 25 12 25 1 26 12 54 1 27 13 16 1 28 13 17 1 29 13 55 1 30 14 20 1 31 14 30 1 32 14 56 1 33 16 18 1 34 16 59 1 35 16 60 1 36 17 19 1 37 17 57 1 38 17 58 1 39 18 62 1 40 18 63 1 41 19 61 1 42 19 64 1 43 20 24 1 44 20 65 1 45 20 66 1 46 21 29 1 47 21 32 1 48 21 67 1 49 22 26 1 50 22 70 1 51 22 71 1 52 23 27 1 53 23 68 1 54 23 69 1 55 25 33 2 56 25 72 1 57 26 28 1 58 26 75 1 59 26 76 1 60 27 28 1 61 27 73 1 62 27 74 1 63 28 77 1 64 28 78 1 65 29 79 1 66 29 80 1 67 32 34 2 68 32 35 1 69 33 37 1 70 33 81 1 71 34 38 1 72 34 83 1 73 35 39 2 74 35 84 1 75 36 40 1 76 36 41 1 77 36 85 1 78 37 43 2 79 37 44 1 80 38 42 2 81 38 86 1 82 39 42 1 83 39 87 1 84 40 45 2 85 40 46 1 86 41 88 1 87 41 89 1 88 41 90 1 89 42 91 1 90 43 47 1 91 43 92 1 92 44 48 2 93 44 93 1 94 45 50 1 95 45 94 1 96 46 51 2 97 46 95 1 98 47 49 2 99 47 96 1 100 48 49 1 101 48 97 1 102 49 98 1 103 50 52 2 104 50 99 1 105 51 52 1 106 51 100 1 107 52 101 1 @SUBSTRUCTURE 1 noname 1