@MOLECULE 101973326 112 111 1 SMALL USER_CHARGES @ATOM 1 P1 -0.1176 -0.0088 -0.1165 P.3 1 noname -0.1746 2 O1 1.2361 -0.6056 -0.5440 O.3 1 noname -0.2427 3 O2 0.0735 1.4681 0.2758 O.3 1 noname -0.2427 4 O3 -1.1134 -0.1041 -1.2874 O.3 1 noname -0.2531 5 C1 6.8228 -1.5141 2.0128 C.3 1 noname -0.0533 6 C2 -3.4850 6.1390 2.2990 C.3 1 noname -0.0533 7 C3 5.8335 -1.6089 0.8496 C.3 1 noname -0.0532 8 C4 -2.1400 5.5460 1.8743 C.3 1 noname -0.0532 9 C5 -3.2952 7.6063 2.6888 C.3 1 noname -0.0530 10 C6 8.1677 -2.1071 1.5881 C.3 1 noname -0.0530 11 C7 -2.3299 4.0787 1.4845 C.3 1 noname -0.0511 12 C8 4.4885 -1.0159 1.2742 C.3 1 noname -0.0511 13 C9 -4.6401 8.1993 3.1135 C.3 1 noname -0.0498 14 C10 9.1570 -2.0123 2.7514 C.3 1 noname -0.0498 15 C11 -3.0954 13.6819 5.7347 C.3 1 noname -0.0530 16 C12 14.6856 -3.3770 0.1267 C.3 1 noname -0.0530 17 C13 15.8569 -2.5781 -0.4483 C.3 1 noname -0.0533 18 C14 -2.8434 14.1890 7.1561 C.3 1 noname -0.0533 19 C15 -4.3540 12.8122 5.7191 C.3 1 noname -0.0498 20 C16 14.2477 -2.7559 1.4547 C.3 1 noname -0.0498 21 C17 -1.5848 15.0587 7.1718 C.3 1 noname -0.0533 22 C18 16.2948 -3.1991 -1.7763 C.3 1 noname -0.0533 23 C19 -0.9849 3.4857 1.0598 C.3 1 noname -0.0287 24 C20 3.4992 -1.1107 0.1110 C.3 1 noname -0.0287 25 C21 -4.4503 9.6666 3.5033 C.3 1 noname -0.0350 26 C22 10.5020 -2.6053 2.3267 C.3 1 noname -0.0350 27 C23 -4.6059 12.3052 4.2977 C.3 1 noname -0.0350 28 C24 13.0764 -3.5548 2.0297 C.3 1 noname -0.0350 29 C25 17.4661 -2.4002 -2.3513 C.3 1 noname -0.0535 30 C26 -1.3329 15.5657 8.5932 C.3 1 noname -0.0535 31 C27 -1.1748 2.0185 0.6700 C.3 1 noname 0.0580 32 C28 2.1543 -0.5177 0.5357 C.3 1 noname 0.0580 33 C29 -5.7073 10.2208 3.9002 C.2 1 noname -0.0885 34 C30 11.4266 -2.5168 3.4140 C.2 1 noname -0.0885 35 C31 -5.7823 11.4923 4.2830 C.2 1 noname -0.0885 36 C32 12.6672 -2.9743 3.2709 C.2 1 noname -0.0885 37 C33 -0.0742 16.4354 8.6088 C.3 1 noname -0.0561 38 C34 17.9039 -3.0213 -3.6792 C.3 1 noname -0.0561 39 C35 19.0753 -2.2224 -4.2543 C.3 1 noname -0.0654 40 C36 0.1777 16.9424 10.0302 C.3 1 noname -0.0654 41 H1 -4.1898 6.0715 1.4702 H 1 noname 0.0266 42 H2 6.4341 -2.0695 2.8664 H 1 noname 0.0266 43 H3 6.9580 -0.4688 2.2905 H 1 noname 0.0266 44 H4 -3.8736 5.5837 3.1526 H 1 noname 0.0266 45 H5 -1.7514 6.1014 1.0207 H 1 noname 0.0266 46 H6 -1.4353 5.6135 2.7030 H 1 noname 0.0266 47 H7 5.6982 -2.6542 0.5719 H 1 noname 0.0266 48 H8 6.2221 -1.0535 -0.0041 H 1 noname 0.0266 49 H9 -2.9065 8.1616 1.8352 H 1 noname 0.0267 50 H10 -2.5904 7.6738 3.5175 H 1 noname 0.0267 51 H11 8.0325 -3.1524 1.3104 H 1 noname 0.0267 52 H12 8.5563 -1.5518 0.7345 H 1 noname 0.0267 53 H13 4.0999 -1.5713 2.1279 H 1 noname 0.0267 54 H14 4.6238 0.0294 1.5519 H 1 noname 0.0267 55 H15 -3.0347 4.0112 0.6557 H 1 noname 0.0267 56 H16 -2.7185 3.5234 2.3381 H 1 noname 0.0267 57 H17 8.7684 -2.5677 3.6050 H 1 noname 0.0270 58 H18 -5.3449 8.1318 2.2847 H 1 noname 0.0270 59 H19 -5.0287 7.6439 3.9671 H 1 noname 0.0270 60 H20 9.2923 -0.9670 3.0291 H 1 noname 0.0270 61 H21 13.8525 -3.3571 -0.5759 H 1 noname 0.0267 62 H22 14.9962 -4.4085 0.2930 H 1 noname 0.0267 63 H23 -3.2320 14.5310 5.0650 H 1 noname 0.0267 64 H24 -2.2414 13.0913 5.4030 H 1 noname 0.0267 65 H25 15.5463 -1.5465 -0.6146 H 1 noname 0.0266 66 H26 16.6900 -2.5979 0.2543 H 1 noname 0.0266 67 H27 -3.6974 14.7796 7.4879 H 1 noname 0.0266 68 H28 -2.7068 13.3399 7.8258 H 1 noname 0.0266 69 H29 -5.2079 13.4029 6.0508 H 1 noname 0.0270 70 H30 -4.2173 11.9632 6.3888 H 1 noname 0.0270 71 H31 13.9372 -1.7244 1.2884 H 1 noname 0.0270 72 H32 15.0808 -2.7757 2.1573 H 1 noname 0.0270 73 H33 -1.7215 15.9077 6.5021 H 1 noname 0.0266 74 H34 15.4617 -3.1793 -2.4789 H 1 noname 0.0266 75 H35 16.6054 -4.2307 -1.6100 H 1 noname 0.0266 76 H36 -0.7309 14.4680 6.8400 H 1 noname 0.0266 77 H37 3.3640 -2.1560 -0.1667 H 1 noname 0.0290 78 H38 3.8879 -0.5553 -0.7426 H 1 noname 0.0290 79 H39 -0.5963 4.0411 0.2062 H 1 noname 0.0290 80 H40 -0.2802 3.5533 1.8885 H 1 noname 0.0290 81 H41 -4.0616 10.2219 2.6497 H 1 noname 0.0309 82 H42 -3.7455 9.7341 4.3320 H 1 noname 0.0309 83 H43 10.3667 -3.6507 2.0490 H 1 noname 0.0309 84 H44 10.8906 -2.0500 1.4731 H 1 noname 0.0309 85 H45 -4.7426 13.1542 3.6279 H 1 noname 0.0309 86 H46 -3.7520 11.7145 3.9659 H 1 noname 0.0309 87 H47 12.2433 -3.5349 1.3271 H 1 noname 0.0309 88 H48 13.3870 -4.5863 2.1960 H 1 noname 0.0309 89 H49 17.1555 -1.3687 -2.5175 H 1 noname 0.0266 90 H50 18.2992 -2.4201 -1.6487 H 1 noname 0.0266 91 H51 -2.1868 16.1563 8.9249 H 1 noname 0.0266 92 H52 -1.1962 14.7166 9.2629 H 1 noname 0.0266 93 H53 -1.8796 1.9510 -0.1588 H 1 noname 0.0575 94 H54 -1.5634 1.4631 1.5236 H 1 noname 0.0575 95 H55 1.7657 -1.0730 1.3893 H 1 noname 0.0575 96 H56 2.2895 0.5276 0.8134 H 1 noname 0.0575 97 H57 -6.5217 9.6580 3.8901 H 1 noname 0.0572 98 H58 11.1433 -2.1149 4.2732 H 1 noname 0.0572 99 H59 -6.6526 11.8760 4.5578 H 1 noname 0.0572 100 H60 13.3073 -2.9130 4.0236 H 1 noname 0.0572 101 H61 -0.2109 17.2845 7.9391 H 1 noname 0.0264 102 H62 17.0709 -3.0015 -4.3818 H 1 noname 0.0264 103 H63 18.2145 -4.0528 -3.5130 H 1 noname 0.0264 104 H64 0.7797 15.8448 8.2771 H 1 noname 0.0264 105 H65 -0.5490 -0.6253 0.8311 H 1 noname 0.1400 106 H66 19.3872 -2.6649 -5.2003 H 1 noname 0.0230 107 H67 18.7647 -1.1909 -4.4205 H 1 noname 0.0230 108 H68 1.0744 17.5620 10.0414 H 1 noname 0.0230 109 H69 -0.6762 17.5331 10.3620 H 1 noname 0.0230 110 H70 0.3144 16.0934 10.7000 H 1 noname 0.0230 111 H71 19.9083 -2.2423 -3.5517 H 1 noname 0.0230 112 H72 -1.2350 -1.0440 -1.5371 H 1 noname 0.2236 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 105 1 5 2 32 1 6 3 31 1 7 4 112 1 8 5 7 1 9 5 10 1 10 5 42 1 11 5 43 1 12 6 8 1 13 6 9 1 14 6 41 1 15 6 44 1 16 7 12 1 17 7 47 1 18 7 48 1 19 8 11 1 20 8 45 1 21 8 46 1 22 9 13 1 23 9 49 1 24 9 50 1 25 10 14 1 26 10 51 1 27 10 52 1 28 11 23 1 29 11 55 1 30 11 56 1 31 12 24 1 32 12 53 1 33 12 54 1 34 13 25 1 35 13 58 1 36 13 59 1 37 14 26 1 38 14 57 1 39 14 60 1 40 15 18 1 41 15 19 1 42 15 63 1 43 15 64 1 44 16 17 1 45 16 20 1 46 16 61 1 47 16 62 1 48 17 22 1 49 17 65 1 50 17 66 1 51 18 21 1 52 18 67 1 53 18 68 1 54 19 27 1 55 19 69 1 56 19 70 1 57 20 28 1 58 20 71 1 59 20 72 1 60 21 30 1 61 21 73 1 62 21 76 1 63 22 29 1 64 22 74 1 65 22 75 1 66 23 31 1 67 23 79 1 68 23 80 1 69 24 32 1 70 24 77 1 71 24 78 1 72 25 33 1 73 25 81 1 74 25 82 1 75 26 34 1 76 26 83 1 77 26 84 1 78 27 35 1 79 27 85 1 80 27 86 1 81 28 36 1 82 28 87 1 83 28 88 1 84 29 38 1 85 29 89 1 86 29 90 1 87 30 37 1 88 30 91 1 89 30 92 1 90 31 93 1 91 31 94 1 92 32 95 1 93 32 96 1 94 33 35 2 95 33 97 1 96 34 36 2 97 34 98 1 98 35 99 1 99 36 100 1 100 37 40 1 101 37 101 1 102 37 104 1 103 38 39 1 104 38 102 1 105 38 103 1 106 39 106 1 107 39 107 1 108 39 111 1 109 40 108 1 110 40 109 1 111 40 110 1 @SUBSTRUCTURE 1 noname 1