@MOLECULE 76965896 104 108 1 SMALL USER_CHARGES @ATOM 1 P1 7.2239 -5.2703 4.1939 P 1 noname 0.0367 2 O1 6.3898 -3.9461 4.5707 O.3 1 noname -0.1490 3 O2 8.8007 -5.0439 3.9406 O.3 1 noname -0.0946 4 O3 7.1795 -6.2915 5.3955 O.3 1 noname -0.1613 5 O4 6.6669 -5.8889 2.9762 O.2 1 noname -0.1918 6 O5 10.6891 -2.1529 4.2038 O.3 1 noname -0.1862 7 O6 7.8967 -3.1409 6.0896 O.3 1 noname -0.2495 8 O7 12.0502 -3.2910 2.0205 O.3 1 noname -0.3874 9 O8 10.3341 -1.3753 6.4467 O.2 1 noname -0.2404 10 O9 10.9487 -5.6088 0.8625 O.3 1 noname -0.3934 11 C1 0.8443 -0.2503 0.7661 C.3 1 noname -0.0263 12 C2 0.1606 -1.5711 1.3028 C.3 1 noname -0.0326 13 C3 1.1932 -2.4368 2.0840 C.3 1 noname -0.0346 14 C4 1.7912 -1.6573 3.3390 C.3 1 noname -0.0326 15 C5 3.1533 -2.3813 3.7548 C.3 1 noname -0.0264 16 C6 -0.3199 0.2807 -0.1557 C.3 1 noname -0.0331 17 C7 1.1454 0.6318 2.0218 C.3 1 noname -0.0470 18 C8 2.7841 -3.9134 4.0400 C.3 1 noname -0.0332 19 C9 1.8699 -0.0807 3.2072 C.3 1 noname -0.0491 20 C10 -0.5602 -2.1807 0.0791 C.3 1 noname -0.0493 21 C11 0.7592 -3.8776 2.4715 C.3 1 noname -0.0496 22 C12 -0.9611 -0.9749 -0.7913 C.3 1 noname -0.0493 23 C13 1.9978 -4.6819 2.9445 C.3 1 noname -0.0495 24 C14 3.8287 -1.7669 5.0336 C.3 1 noname -0.0448 25 C15 2.2181 -0.3953 -0.0136 C.3 1 noname -0.0591 26 C16 -0.0598 1.3340 -1.2656 C.3 1 noname -0.0409 27 C17 4.0002 -4.8049 4.4282 C.3 1 noname -0.0223 28 C18 4.2782 -2.1334 2.6871 C.3 1 noname -0.0591 29 C19 4.6895 -2.7382 5.9056 C.3 1 noname -0.0252 30 C20 5.1096 -4.1049 5.2738 C.3 1 noname 0.0737 31 C21 -1.3718 1.6496 -1.9868 C.3 1 noname -0.0501 32 C22 0.4959 2.6126 -0.6352 C.3 1 noname -0.0622 33 C23 -1.1154 2.6879 -3.0809 C.3 1 noname -0.0499 34 C24 -2.4274 3.0034 -3.8021 C.3 1 noname -0.0393 35 C25 -2.1710 4.0417 -4.8962 C.3 1 noname -0.0443 36 C26 -3.4400 3.5591 -2.7987 C.3 1 noname -0.0530 37 C27 -1.1584 3.4860 -5.8995 C.3 1 noname -0.0625 38 C28 -3.4830 4.3572 -5.6173 C.3 1 noname -0.0625 39 C29 -2.8843 4.8377 -2.1684 C.3 1 noname -0.0651 40 C30 9.3755 -3.9378 4.4174 C.2 1 noname 0.1137 41 C31 10.6792 -3.5518 3.9848 C.3 1 noname 0.1457 42 C32 9.0043 -3.0899 5.3733 C.2 1 noname 0.1064 43 C33 10.8246 -3.8347 2.4882 C.3 1 noname 0.1102 44 C34 10.0520 -2.1042 5.4712 C.2 1 noname 0.1401 45 C35 10.8139 -5.3463 2.2515 C.3 1 noname 0.0722 46 H1 -0.6498 -1.3446 2.0162 H 1 noname 0.0311 47 H2 1.9848 -2.6138 1.3595 H 1 noname 0.0309 48 H3 1.0876 -1.7951 4.1744 H 1 noname 0.0311 49 H4 -1.0927 0.7339 0.4701 H 1 noname 0.0311 50 H5 0.2197 1.0823 2.3798 H 1 noname 0.0272 51 H6 1.7412 1.4905 1.7123 H 1 noname 0.0272 52 H7 2.1237 -3.9322 4.9123 H 1 noname 0.0309 53 H8 1.5652 0.3781 4.1478 H 1 noname 0.0270 54 H9 2.9267 0.1167 3.0277 H 1 noname 0.0270 55 H10 -1.4571 -2.7045 0.4096 H 1 noname 0.0270 56 H11 0.1420 -2.8034 -0.4751 H 1 noname 0.0270 57 H12 0.0263 -3.8320 3.2771 H 1 noname 0.0270 58 H13 0.3185 -4.3983 1.6214 H 1 noname 0.0270 59 H14 -2.0460 -0.8697 -0.7888 H 1 noname 0.0270 60 H15 -0.6009 -1.1491 -1.8052 H 1 noname 0.0270 61 H16 1.6764 -5.6465 3.3371 H 1 noname 0.0270 62 H17 2.6610 -4.7852 2.0856 H 1 noname 0.0270 63 H18 3.0674 -1.2974 5.6565 H 1 noname 0.0273 64 H19 4.4760 -0.9717 4.6638 H 1 noname 0.0273 65 H20 2.5672 0.5905 -0.3208 H 1 noname 0.0236 66 H21 2.0715 -1.0198 -0.8948 H 1 noname 0.0236 67 H22 2.9594 -0.8561 0.6392 H 1 noname 0.0236 68 H23 0.6616 0.9381 -1.9804 H 1 noname 0.0303 69 H24 3.6473 -5.6916 4.9547 H 1 noname 0.0296 70 H25 4.4934 -5.1419 3.5164 H 1 noname 0.0296 71 H26 5.1924 -2.6387 2.9985 H 1 noname 0.0236 72 H27 3.9565 -2.5262 1.7225 H 1 noname 0.0236 73 H28 4.4663 -1.0634 2.5992 H 1 noname 0.0236 74 H29 4.1857 -2.9167 6.8556 H 1 noname 0.0293 75 H30 5.5949 -2.2113 6.2070 H 1 noname 0.0293 76 H31 5.2494 -4.7343 6.1533 H 1 noname 0.0613 77 H32 -2.0932 2.0455 -1.2720 H 1 noname 0.0269 78 H33 -1.7677 0.7387 -2.4359 H 1 noname 0.0269 79 H34 0.6786 3.3523 -1.4147 H 1 noname 0.0233 80 H35 -0.2255 3.0085 0.0796 H 1 noname 0.0233 81 H36 1.4306 2.3878 -0.1215 H 1 noname 0.0233 82 H37 -0.7195 3.5987 -2.6318 H 1 noname 0.0269 83 H38 -0.3940 2.2920 -3.7957 H 1 noname 0.0269 84 H39 -2.8233 2.0925 -4.2512 H 1 noname 0.0305 85 H40 -1.7751 4.9526 -4.4471 H 1 noname 0.0300 86 H41 -4.3747 3.7839 -3.3125 H 1 noname 0.0267 87 H42 -3.6226 2.8194 -2.0193 H 1 noname 0.0267 88 H43 -3.3003 5.0970 -6.3968 H 1 noname 0.0233 89 H44 -4.2044 4.7532 -4.9026 H 1 noname 0.0233 90 H45 -3.8789 3.4464 -6.0664 H 1 noname 0.0233 91 H46 -0.9758 4.2257 -6.6790 H 1 noname 0.0233 92 H47 -1.5543 2.5751 -6.3486 H 1 noname 0.0233 93 H48 -0.2237 3.2612 -5.3857 H 1 noname 0.0233 94 H49 7.6888 -7.0951 5.1602 H 1 noname 0.2283 95 H50 -3.6057 5.2336 -1.4536 H 1 noname 0.0230 96 H51 -2.7016 5.5774 -2.9478 H 1 noname 0.0230 97 H52 -1.9496 4.6129 -1.6546 H 1 noname 0.0230 98 H53 11.4291 -4.0581 4.5926 H 1 noname 0.0713 99 H54 9.9949 -3.3767 1.9496 H 1 noname 0.0656 100 H55 7.8810 -2.3913 6.7206 H 1 noname 0.2185 101 H56 9.8731 -5.7636 2.6105 H 1 noname 0.0591 102 H57 11.6435 -5.8042 2.7901 H 1 noname 0.0591 103 H58 12.0570 -2.3229 2.1721 H 1 noname 0.2106 104 H59 10.9419 -6.5770 0.7109 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 30 2 1 6 3 40 1 7 4 94 1 8 6 41 1 9 6 44 1 10 7 42 1 11 7 100 1 12 43 8 1 13 8 103 1 14 9 44 2 15 10 45 1 16 10 104 1 17 11 12 1 18 11 16 1 19 11 17 1 20 11 25 1 21 12 13 1 22 12 20 1 23 12 46 1 24 13 14 1 25 13 21 1 26 13 47 1 27 14 15 1 28 14 19 1 29 14 48 1 30 15 18 1 31 15 24 1 32 15 28 1 33 16 22 1 34 16 26 1 35 16 49 1 36 17 19 1 37 17 50 1 38 17 51 1 39 18 23 1 40 18 27 1 41 18 52 1 42 19 53 1 43 19 54 1 44 20 22 1 45 20 55 1 46 20 56 1 47 21 23 1 48 21 57 1 49 21 58 1 50 22 59 1 51 22 60 1 52 23 61 1 53 23 62 1 54 24 29 1 55 24 63 1 56 24 64 1 57 25 65 1 58 25 66 1 59 25 67 1 60 26 31 1 61 26 32 1 62 26 68 1 63 27 30 1 64 27 69 1 65 27 70 1 66 28 71 1 67 28 72 1 68 28 73 1 69 29 30 1 70 29 74 1 71 29 75 1 72 30 76 1 73 31 33 1 74 31 77 1 75 31 78 1 76 32 79 1 77 32 80 1 78 32 81 1 79 34 33 1 80 33 82 1 81 33 83 1 82 34 35 1 83 34 36 1 84 34 84 1 85 35 37 1 86 35 38 1 87 35 85 1 88 36 39 1 89 36 86 1 90 36 87 1 91 37 91 1 92 37 92 1 93 37 93 1 94 38 88 1 95 38 89 1 96 38 90 1 97 39 95 1 98 39 96 1 99 39 97 1 100 40 41 1 101 40 42 2 102 41 43 1 103 41 98 1 104 42 44 1 105 43 45 1 106 43 99 1 107 45 101 1 108 45 102 1 @SUBSTRUCTURE 1 noname 1