@MOLECULE 71587291 122 125 1 SMALL USER_CHARGES @ATOM 1 O1 0.9191 1.6929 7.2961 O.3 1 noname -0.2043 2 O2 2.1000 1.3993 9.1597 O.2 1 noname -0.2539 3 C1 -1.1250 2.4434 -0.9116 C.3 1 noname -0.0200 4 C2 -2.3112 2.6682 0.1270 C.3 1 noname -0.0056 5 C3 -1.7398 3.0635 -2.1913 C.3 1 noname -0.0325 6 C4 -0.2087 1.7793 3.2108 C.3 1 noname -0.0078 7 C5 -1.9196 2.0968 1.4426 C.2 1 noname -0.0640 8 C6 -1.3272 2.3384 4.2583 C.3 1 noname -0.0243 9 C7 -0.6336 2.2417 1.8688 C.2 1 noname -0.0640 10 C8 -3.5338 2.1160 -0.6919 C.3 1 noname -0.0433 11 C9 0.1361 3.2169 -0.4437 C.3 1 noname -0.0430 12 C10 -3.2144 2.5433 -2.1466 C.3 1 noname -0.0488 13 C11 0.4275 2.8478 1.0144 C.3 1 noname -0.0306 14 C12 -0.9930 1.7257 5.7348 C.3 1 noname -0.0047 15 C13 -2.9651 1.5178 2.3077 C.3 1 noname -0.0308 16 C14 -2.8043 1.9234 3.8082 C.3 1 noname -0.0452 17 C15 1.1660 2.4325 3.6471 C.3 1 noname -0.0413 18 C16 -0.9983 2.8296 -3.5497 C.3 1 noname -0.0406 19 C17 -0.6793 0.9301 -1.1220 C.3 1 noname -0.0585 20 C18 -2.7058 4.1453 0.5527 C.3 1 noname -0.0553 21 C19 0.4201 2.3240 6.1042 C.3 1 noname 0.0727 22 C20 1.6102 2.2531 5.1038 C.3 1 noname -0.0247 23 C21 0.0001 0.2326 3.0765 C.3 1 noname -0.0556 24 C22 -2.0086 2.3555 6.7290 C.3 1 noname -0.0571 25 C23 -1.0828 0.1603 5.9950 C.3 1 noname -0.0571 26 C24 -1.8047 3.5897 -4.6242 C.3 1 noname -0.0469 27 C25 0.4690 3.3379 -3.5857 C.3 1 noname -0.0622 28 C26 -1.4104 3.2482 -6.0648 C.3 1 noname -0.0345 29 C27 1.7989 2.1696 8.2163 C.2 1 noname 0.1410 30 C28 -2.0653 4.0021 -7.0992 C.2 1 noname -0.0839 31 C29 2.3785 3.5172 8.1641 C.3 1 noname 0.0337 32 C30 -1.6639 3.9531 -8.3989 C.2 1 noname -0.0822 33 C31 1.6652 4.4310 9.1602 C.3 1 noname -0.0439 34 C32 -2.4118 4.6365 -9.4076 C.3 1 noname -0.0442 35 C33 -0.5265 3.2579 -8.9637 C.3 1 noname -0.0442 36 C34 2.1699 5.8445 8.9144 C.3 1 noname -0.0528 37 C35 1.7033 6.6874 10.0939 C.3 1 noname -0.0533 38 C36 2.1799 8.1204 9.8832 C.3 1 noname -0.0533 39 C37 1.7257 8.9650 11.0717 C.3 1 noname -0.0533 40 C38 2.1928 10.4056 10.8647 C.3 1 noname -0.0533 41 C39 1.7426 11.2594 12.0512 C.3 1 noname -0.0533 42 C40 2.2089 12.7022 11.8460 C.3 1 noname -0.0533 43 C41 1.7587 13.5565 13.0330 C.3 1 noname -0.0533 44 C42 2.2244 15.0003 12.8294 C.3 1 noname -0.0535 45 C43 1.7751 15.8566 14.0156 C.3 1 noname -0.0561 46 C44 2.2414 17.2997 13.8106 C.3 1 noname -0.0654 47 H1 -1.7684 4.1525 -2.0212 H 1 noname 0.0311 48 H2 -1.2743 3.5370 4.2829 H 1 noname 0.0318 49 H3 -4.4967 2.5418 -0.3864 H 1 noname 0.0276 50 H4 -3.6228 1.0273 -0.6031 H 1 noname 0.0276 51 H5 0.0018 4.3035 -0.5409 H 1 noname 0.0276 52 H6 1.0394 2.9470 -1.0092 H 1 noname 0.0276 53 H7 -3.8857 3.3432 -2.4697 H 1 noname 0.0270 54 H8 -3.3588 1.6893 -2.8066 H 1 noname 0.0270 55 H9 0.7796 3.7883 1.4434 H 1 noname 0.0313 56 H10 1.2580 2.1322 0.9696 H 1 noname 0.0313 57 H11 -3.9777 1.8143 2.0156 H 1 noname 0.0313 58 H12 -2.9523 0.4241 2.2084 H 1 noname 0.0313 59 H13 -3.4781 2.7803 4.0180 H 1 noname 0.0273 60 H14 -3.2213 1.1037 4.3885 H 1 noname 0.0273 61 H15 1.1640 3.5243 3.4999 H 1 noname 0.0276 62 H16 2.0034 2.0206 3.0620 H 1 noname 0.0276 63 H17 -1.0042 1.7590 -3.7780 H 1 noname 0.0303 64 H18 0.1495 0.8644 -1.8323 H 1 noname 0.0236 65 H19 -1.4875 0.3011 -1.4967 H 1 noname 0.0236 66 H20 -0.3130 0.4716 -0.2020 H 1 noname 0.0236 67 H21 -3.5333 4.1154 1.2690 H 1 noname 0.0239 68 H22 -3.0628 4.7382 -0.2839 H 1 noname 0.0239 69 H23 -1.8853 4.6917 1.0295 H 1 noname 0.0239 70 H24 0.3089 3.4058 6.2954 H 1 noname 0.0615 71 H25 2.1967 1.3409 5.2134 H 1 noname 0.0293 72 H26 2.3030 3.0827 5.3205 H 1 noname 0.0293 73 H27 0.4405 -0.0869 2.1202 H 1 noname 0.0239 74 H28 -0.9452 -0.3036 3.1818 H 1 noname 0.0239 75 H29 0.6810 -0.0857 3.8534 H 1 noname 0.0239 76 H30 -1.8352 2.0236 7.7653 H 1 noname 0.0237 77 H31 -1.0996 -0.0687 7.0421 H 1 noname 0.0237 78 H32 -1.9862 -0.2869 5.6106 H 1 noname 0.0237 79 H33 -0.2533 -0.4377 5.6101 H 1 noname 0.0237 80 H34 -3.0226 2.0924 6.4281 H 1 noname 0.0237 81 H35 -1.9327 3.4409 6.6632 H 1 noname 0.0237 82 H36 -2.8685 3.3980 -4.4835 H 1 noname 0.0272 83 H37 -1.7046 4.6632 -4.4637 H 1 noname 0.0272 84 H38 0.9007 3.1326 -4.5653 H 1 noname 0.0233 85 H39 0.4863 4.4116 -3.3989 H 1 noname 0.0233 86 H40 1.0498 2.8262 -2.8183 H 1 noname 0.0233 87 H41 -1.5619 2.1831 -6.2402 H 1 noname 0.0310 88 H42 -0.3410 3.4038 -6.2072 H 1 noname 0.0310 89 H43 -2.8649 4.5444 -6.8369 H 1 noname 0.0575 90 H44 2.2690 3.9212 7.1576 H 1 noname 0.0372 91 H45 3.4244 3.5064 8.4709 H 1 noname 0.0372 92 H46 0.5904 4.3930 8.9829 H 1 noname 0.0272 93 H47 1.8231 4.1142 10.1911 H 1 noname 0.0272 94 H48 -3.4291 4.2459 -9.4328 H 1 noname 0.0276 95 H49 -2.4374 5.7025 -9.1814 H 1 noname 0.0276 96 H50 -1.9392 4.4821 -10.3776 H 1 noname 0.0276 97 H51 -0.6192 2.1898 -8.7669 H 1 noname 0.0276 98 H52 -0.4947 3.4277 -10.0399 H 1 noname 0.0276 99 H53 0.3907 3.6328 -8.5094 H 1 noname 0.0276 100 H54 1.7315 6.2321 7.9948 H 1 noname 0.0267 101 H55 3.2579 5.8907 8.8660 H 1 noname 0.0267 102 H56 0.6146 6.6704 10.1445 H 1 noname 0.0266 103 H57 2.1052 6.3147 11.0360 H 1 noname 0.0266 104 H58 1.7429 8.5177 8.9671 H 1 noname 0.0266 105 H59 3.2659 8.1729 9.8056 H 1 noname 0.0266 106 H60 0.6380 8.9418 11.1394 H 1 noname 0.0266 107 H61 2.1355 8.5862 12.0080 H 1 noname 0.0266 108 H62 1.7571 10.8004 9.9469 H 1 noname 0.0266 109 H63 3.2780 10.4604 10.7787 H 1 noname 0.0266 110 H64 0.6553 11.2359 12.1240 H 1 noname 0.0266 111 H65 2.1536 10.8816 12.9874 H 1 noname 0.0266 112 H66 1.7740 13.0975 10.9281 H 1 noname 0.0266 113 H67 3.2940 12.7571 11.7580 H 1 noname 0.0266 114 H68 0.6715 13.5324 13.1064 H 1 noname 0.0266 115 H69 2.1696 13.1781 13.9690 H 1 noname 0.0266 116 H70 1.7908 15.3958 11.9109 H 1 noname 0.0266 117 H71 3.3095 15.0549 12.7414 H 1 noname 0.0266 118 H72 0.6879 15.8331 14.0895 H 1 noname 0.0264 119 H73 2.2095 15.4613 14.9338 H 1 noname 0.0264 120 H74 1.9208 17.9086 14.6559 H 1 noname 0.0230 121 H75 1.8067 17.6950 12.8925 H 1 noname 0.0230 122 H76 3.3286 17.3233 13.7373 H 1 noname 0.0230 @BOND 1 21 1 1 2 1 29 1 3 2 29 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 19 1 8 4 7 1 9 4 10 1 10 4 20 1 11 5 12 1 12 5 18 1 13 5 47 1 14 6 8 1 15 6 9 1 16 6 17 1 17 6 23 1 18 7 9 2 19 7 15 1 20 8 14 1 21 8 16 1 22 8 48 1 23 9 13 1 24 10 12 1 25 10 49 1 26 10 50 1 27 11 13 1 28 11 51 1 29 11 52 1 30 12 53 1 31 12 54 1 32 13 55 1 33 13 56 1 34 14 21 1 35 14 24 1 36 14 25 1 37 15 16 1 38 15 57 1 39 15 58 1 40 16 59 1 41 16 60 1 42 17 22 1 43 17 61 1 44 17 62 1 45 18 26 1 46 18 27 1 47 18 63 1 48 19 64 1 49 19 65 1 50 19 66 1 51 20 67 1 52 20 68 1 53 20 69 1 54 21 22 1 55 21 70 1 56 22 71 1 57 22 72 1 58 23 73 1 59 23 74 1 60 23 75 1 61 24 76 1 62 24 80 1 63 24 81 1 64 25 77 1 65 25 78 1 66 25 79 1 67 26 28 1 68 26 82 1 69 26 83 1 70 27 84 1 71 27 85 1 72 27 86 1 73 28 30 1 74 28 87 1 75 28 88 1 76 29 31 1 77 30 32 2 78 30 89 1 79 31 33 1 80 31 90 1 81 31 91 1 82 32 34 1 83 32 35 1 84 33 36 1 85 33 92 1 86 33 93 1 87 34 94 1 88 34 95 1 89 34 96 1 90 35 97 1 91 35 98 1 92 35 99 1 93 36 37 1 94 36 100 1 95 36 101 1 96 37 38 1 97 37 102 1 98 37 103 1 99 38 39 1 100 38 104 1 101 38 105 1 102 39 40 1 103 39 106 1 104 39 107 1 105 40 41 1 106 40 108 1 107 40 109 1 108 41 42 1 109 41 110 1 110 41 111 1 111 42 43 1 112 42 112 1 113 42 113 1 114 43 44 1 115 43 114 1 116 43 115 1 117 44 45 1 118 44 116 1 119 44 117 1 120 45 46 1 121 45 118 1 122 45 119 1 123 46 120 1 124 46 121 1 125 46 122 1 @SUBSTRUCTURE 1 noname 1