@MOLECULE 76000144 94 95 1 SMALL USER_CHARGES @ATOM 1 S1 7.5715 5.8757 -3.2054 S.3 1 noname -0.0704 2 S2 6.5469 4.1831 -2.4669 S.3 1 noname -0.0704 3 O1 10.6288 3.9777 -0.2737 O.3 1 noname -0.2069 4 O2 3.3558 7.3516 -1.6448 O.3 1 noname -0.2069 5 O3 10.3392 8.5875 1.3813 O.2 1 noname -0.2972 6 O4 5.6412 4.9117 3.2913 O.2 1 noname -0.2972 7 O5 11.9048 2.4062 0.6479 O.2 1 noname -0.2542 8 O6 1.9235 9.0028 -1.9637 O.2 1 noname -0.2542 9 N1 4.9243 3.9647 1.3015 N.3 1 noname 0.0178 10 N2 9.9619 8.5375 -0.9575 N.3 1 noname 0.0178 11 N3 13.6737 10.2659 0.9643 N.2 1 noname -0.2456 12 N4 2.2409 2.8232 5.4175 N.2 1 noname -0.2456 13 N5 11.9343 11.4996 1.9327 N.2 1 noname -0.2690 14 N6 2.3235 5.0862 4.8406 N.2 1 noname -0.2690 15 N7 2.8745 1.1440 3.9864 N.3 1 noname -0.1140 16 N8 13.4725 9.1853 -1.0628 N.3 1 noname -0.1140 17 C1 5.3893 3.6762 0.0127 C.2 1 noname -0.0571 18 C2 9.1439 7.8859 -1.9585 C.2 1 noname -0.0571 19 C3 5.6705 4.5747 -0.9930 C.2 1 noname 0.0071 20 C4 8.6182 6.6121 -1.9704 C.2 1 noname 0.0071 21 C5 5.2493 5.9769 -1.0450 C.3 1 noname 0.0045 22 C6 8.8977 5.6382 -0.9366 C.3 1 noname 0.0045 23 C7 3.8337 3.1850 1.9449 C.3 1 noname 0.0400 24 C8 10.5566 9.8823 -1.1499 C.3 1 noname 0.0400 25 C9 3.8453 6.0198 -1.6640 C.3 1 noname 0.0610 26 C10 10.1709 4.8641 -1.2949 C.3 1 noname 0.0610 27 C11 3.1668 3.4649 3.2608 C.2 1 noname -0.0073 28 C12 11.5663 10.4141 -0.1806 C.2 1 noname -0.0073 29 C13 5.6648 2.2829 -0.2612 C.3 1 noname -0.0282 30 C14 8.7503 8.6831 -3.1493 C.3 1 noname -0.0282 31 C15 5.5961 4.9112 2.0443 C.2 1 noname 0.0588 32 C16 10.2741 7.9671 0.2963 C.2 1 noname 0.0588 33 C17 2.7746 2.4711 4.2076 C.2 1 noname 0.0442 34 C18 12.9093 9.9609 -0.1179 C.2 1 noname 0.0442 35 C19 11.1219 11.2404 0.8775 C.2 1 noname 0.0155 36 C20 2.8377 4.7928 3.6185 C.2 1 noname 0.0155 37 C21 12.7966 3.1938 -1.3628 C.3 1 noname 0.0334 38 C22 1.0991 6.9435 -2.7143 C.3 1 noname 0.0334 39 C23 2.1446 7.7829 -2.0877 C.2 1 noname 0.1400 40 C24 11.7609 3.1991 -0.3059 C.2 1 noname 0.1400 41 C25 14.0985 3.8662 -0.9173 C.3 1 noname -0.0468 42 C26 -0.0468 6.6496 -1.7514 C.3 1 noname -0.0468 43 C27 2.0380 4.1229 5.7486 C.2 1 noname 0.0526 44 C28 13.1967 11.0115 1.9920 C.2 1 noname 0.0526 45 C29 -0.9334 5.5859 -2.3987 C.3 1 noname -0.0649 46 C30 15.0208 3.9949 -2.1291 C.3 1 noname -0.0649 47 C31 1.5149 4.4940 7.0640 C.3 1 noname 0.0664 48 C32 14.0298 11.2810 3.1631 C.3 1 noname 0.0664 49 H1 5.2748 6.5541 -0.1208 H 1 noname 0.0346 50 H2 5.8587 6.4962 -1.7847 H 1 noname 0.0346 51 H3 8.0612 4.9441 -0.8556 H 1 noname 0.0346 52 H4 9.1033 6.1226 0.0179 H 1 noname 0.0346 53 H5 3.0779 2.9349 1.2004 H 1 noname 0.0491 54 H6 4.2236 2.1710 2.0339 H 1 noname 0.0491 55 H7 9.7613 10.6153 -1.2849 H 1 noname 0.0491 56 H8 11.0406 9.7858 -2.1218 H 1 noname 0.0491 57 H9 10.0087 4.3043 -2.2160 H 1 noname 0.0576 58 H10 10.9836 5.5689 -1.4708 H 1 noname 0.0576 59 H11 3.1758 5.3783 -1.0909 H 1 noname 0.0576 60 H12 3.8482 5.6154 -2.6762 H 1 noname 0.0576 61 H13 8.1763 9.5532 -2.8306 H 1 noname 0.0290 62 H14 8.1410 8.0689 -3.8125 H 1 noname 0.0290 63 H15 9.6448 9.0118 -3.6784 H 1 noname 0.0290 64 H16 5.0379 1.9439 -1.0859 H 1 noname 0.0290 65 H17 5.4496 1.6886 0.6269 H 1 noname 0.0290 66 H18 6.7144 2.1663 -0.5308 H 1 noname 0.0290 67 H19 6.1525 5.6605 1.6108 H 1 noname 0.1237 68 H20 10.5235 6.9881 0.4020 H 1 noname 0.1237 69 H21 3.0059 5.5681 2.9698 H 1 noname 0.0844 70 H22 10.1620 11.5914 0.9096 H 1 noname 0.0844 71 H23 12.4128 3.6973 -2.2501 H 1 noname 0.0372 72 H24 13.0786 2.1688 -1.6035 H 1 noname 0.0372 73 H25 0.7101 7.4477 -3.5989 H 1 noname 0.0372 74 H26 1.5056 5.9675 -2.9793 H 1 noname 0.0372 75 H27 13.8784 4.8575 -0.5213 H 1 noname 0.0269 76 H28 14.5621 3.2816 -0.1227 H 1 noname 0.0269 77 H29 -0.6277 7.5576 -1.5900 H 1 noname 0.0269 78 H30 0.3426 6.2467 -0.8165 H 1 noname 0.0269 79 H31 14.3788 8.9614 -0.7995 H 1 noname 0.1258 80 H32 12.9548 8.3713 -1.1639 H 1 noname 0.1258 81 H33 2.5361 0.6614 4.7567 H 1 noname 0.1258 82 H34 2.3549 0.9069 3.2024 H 1 noname 0.1258 83 H35 15.9530 4.4724 -1.8271 H 1 noname 0.0230 84 H36 -1.7650 5.3523 -1.7338 H 1 noname 0.0230 85 H37 -1.3201 5.9624 -3.3457 H 1 noname 0.0230 86 H38 -0.3474 4.6845 -2.5782 H 1 noname 0.0230 87 H39 14.5338 4.5999 -2.8938 H 1 noname 0.0230 88 H40 15.2336 3.0041 -2.5306 H 1 noname 0.0230 89 H41 0.5338 4.0408 7.2060 H 1 noname 0.0312 90 H42 1.4267 5.5786 7.1273 H 1 noname 0.0312 91 H43 2.1946 4.1390 7.8387 H 1 noname 0.0312 92 H44 14.3085 10.3390 3.6353 H 1 noname 0.0312 93 H45 13.4722 11.8921 3.8728 H 1 noname 0.0312 94 H46 14.9297 11.8128 2.8542 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 20 1 3 2 19 1 4 3 26 1 5 3 40 1 6 4 25 1 7 4 39 1 8 5 32 2 9 6 31 2 10 7 40 2 11 8 39 2 12 9 17 1 13 9 23 1 14 9 31 1 15 10 18 1 16 10 24 1 17 10 32 1 18 11 34 2 19 11 44 1 20 12 33 2 21 12 43 1 22 13 35 1 23 13 44 2 24 14 36 1 25 14 43 2 26 15 33 1 27 15 81 1 28 15 82 1 29 16 34 1 30 16 79 1 31 16 80 1 32 17 19 2 33 17 29 1 34 18 20 2 35 18 30 1 36 19 21 1 37 20 22 1 38 21 25 1 39 21 49 1 40 21 50 1 41 22 26 1 42 22 51 1 43 22 52 1 44 23 27 1 45 23 53 1 46 23 54 1 47 24 28 1 48 24 55 1 49 24 56 1 50 25 59 1 51 25 60 1 52 26 57 1 53 26 58 1 54 27 33 1 55 27 36 2 56 28 34 1 57 28 35 2 58 29 64 1 59 29 65 1 60 29 66 1 61 30 61 1 62 30 62 1 63 30 63 1 64 31 67 1 65 32 68 1 66 35 70 1 67 36 69 1 68 37 40 1 69 37 41 1 70 37 71 1 71 37 72 1 72 38 39 1 73 38 42 1 74 38 73 1 75 38 74 1 76 41 46 1 77 41 75 1 78 41 76 1 79 42 45 1 80 42 77 1 81 42 78 1 82 43 47 1 83 44 48 1 84 45 84 1 85 45 85 1 86 45 86 1 87 46 83 1 88 46 87 1 89 46 88 1 90 47 89 1 91 47 90 1 92 47 91 1 93 48 92 1 94 48 93 1 95 48 94 1 @SUBSTRUCTURE 1 noname 1