@MOLECULE 71587151 69 68 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7716 4.6441 0.3707 O.2 1 noname -0.2941 2 O2 -2.4296 1.1416 -1.4154 O.3 1 noname -0.2147 3 O3 -8.8346 0.8053 0.0782 O.3 1 noname -0.2147 4 O4 -7.5976 1.8727 -1.4718 O.2 1 noname -0.2505 5 O5 -3.1190 3.2832 -1.3112 O.2 1 noname -0.2505 6 N1 -5.6734 2.5699 0.0861 N.3 1 noname -0.0562 7 C1 3.9869 4.9150 0.3865 C.3 1 noname -0.0533 8 C2 5.1334 5.9391 0.3814 C.3 1 noname -0.0533 9 C3 2.6228 5.6147 0.2907 C.3 1 noname -0.0533 10 C4 6.4635 5.1828 0.4563 C.3 1 noname -0.0533 11 C5 1.4167 4.6641 0.3605 C.3 1 noname -0.0533 12 C6 7.6214 6.1818 0.4592 C.3 1 noname -0.0533 13 C7 0.1472 5.5026 0.1302 C.3 1 noname -0.0533 14 C8 8.9494 5.4257 0.5316 C.3 1 noname -0.0533 15 C9 -1.1277 4.7375 0.5202 C.3 1 noname -0.0533 16 C10 10.1067 6.4276 0.5349 C.3 1 noname -0.0533 17 C11 -2.3600 5.5487 0.1097 C.3 1 noname -0.0528 18 C12 11.4379 5.6759 0.6071 C.3 1 noname -0.0533 19 C13 -3.5982 4.9764 0.7867 C.3 1 noname -0.0450 20 C14 12.5935 6.6793 0.6103 C.3 1 noname -0.0535 21 C15 -4.6735 4.9015 -0.3055 C.3 1 noname 0.0214 22 C16 13.9231 5.9257 0.6825 C.3 1 noname -0.0561 23 C17 -5.7567 3.9755 0.0421 C.2 1 noname 0.0475 24 C18 15.0784 6.9288 0.6858 C.3 1 noname -0.0654 25 C19 -6.7202 1.8343 0.7071 C.3 1 noname 0.0924 26 C20 -4.6326 1.6612 -0.3430 C.3 1 noname 0.0924 27 C21 -3.3346 2.0779 -1.0594 C.2 1 noname 0.1425 28 C22 -7.7393 1.5056 -0.2854 C.2 1 noname 0.1425 29 H1 4.0297 4.3263 1.3029 H 1 noname 0.0266 30 H2 4.1090 4.1953 -0.4229 H 1 noname 0.0266 31 H3 5.0389 6.5946 1.2472 H 1 noname 0.0266 32 H4 5.1160 6.5541 -0.5183 H 1 noname 0.0266 33 H5 2.5419 6.3628 1.0794 H 1 noname 0.0266 34 H6 2.5699 6.1804 -0.6395 H 1 noname 0.0266 35 H7 6.4932 4.5896 1.3703 H 1 noname 0.0266 36 H8 6.5803 4.5073 -0.3912 H 1 noname 0.0266 37 H9 1.3739 4.2035 1.3475 H 1 noname 0.0266 38 H10 1.4717 3.8832 -0.3979 H 1 noname 0.0266 39 H11 7.5307 6.8405 1.3229 H 1 noname 0.0266 40 H12 7.6112 6.7987 -0.4394 H 1 noname 0.0266 41 H13 0.0896 5.7940 -0.9185 H 1 noname 0.0266 42 H14 0.1750 6.4046 0.7415 H 1 noname 0.0266 43 H15 8.9802 4.8321 1.4452 H 1 noname 0.0266 44 H16 9.0647 4.7494 -0.3154 H 1 noname 0.0266 45 H17 -1.1422 3.7729 0.0129 H 1 noname 0.0266 46 H18 -1.1416 4.5116 1.5865 H 1 noname 0.0266 47 H19 10.0143 7.0866 1.3982 H 1 noname 0.0266 48 H20 10.0949 7.0446 -0.3636 H 1 noname 0.0266 49 H21 -2.4826 5.5007 -0.9723 H 1 noname 0.0267 50 H22 -2.2661 6.5898 0.4185 H 1 noname 0.0267 51 H23 11.4704 5.0813 1.5201 H 1 noname 0.0266 52 H24 11.5545 4.9999 -0.2400 H 1 noname 0.0266 53 H25 -3.9273 5.6538 1.5747 H 1 noname 0.0271 54 H26 -3.4320 3.9748 1.1832 H 1 noname 0.0271 55 H27 12.5013 7.3369 1.4746 H 1 noname 0.0266 56 H28 12.5616 7.2731 -0.3032 H 1 noname 0.0266 57 H29 -5.0865 5.8954 -0.4777 H 1 noname 0.0361 58 H30 -4.1658 4.4824 -1.1742 H 1 noname 0.0361 59 H31 13.9550 5.3318 1.5960 H 1 noname 0.0264 60 H32 14.0154 5.2680 -0.1818 H 1 noname 0.0264 61 H33 16.0256 6.3919 0.7372 H 1 noname 0.0230 62 H34 14.9861 7.5864 1.5501 H 1 noname 0.0230 63 H35 15.0465 7.5226 -0.2277 H 1 noname 0.0230 64 H36 -7.1657 2.4351 1.5000 H 1 noname 0.0544 65 H37 -6.3162 0.9150 1.1312 H 1 noname 0.0544 66 H38 -5.0808 0.8161 -0.8656 H 1 noname 0.0544 67 H39 -4.3293 1.1013 0.5417 H 1 noname 0.0544 68 H40 -1.4773 1.3696 -1.4522 H 1 noname 0.2213 69 H41 -9.6828 0.9426 -0.3931 H 1 noname 0.2213 @BOND 1 1 23 2 2 2 27 1 3 2 68 1 4 3 28 1 5 3 69 1 6 4 28 2 7 5 27 2 8 6 23 1 9 6 25 1 10 6 26 1 11 7 8 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 11 1 19 9 33 1 20 9 34 1 21 10 12 1 22 10 35 1 23 10 36 1 24 11 13 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 39 1 29 12 40 1 30 13 15 1 31 13 41 1 32 13 42 1 33 14 16 1 34 14 43 1 35 14 44 1 36 15 17 1 37 15 45 1 38 15 46 1 39 16 18 1 40 16 47 1 41 16 48 1 42 17 19 1 43 17 49 1 44 17 50 1 45 18 20 1 46 18 51 1 47 18 52 1 48 19 21 1 49 19 53 1 50 19 54 1 51 20 22 1 52 20 55 1 53 20 56 1 54 21 23 1 55 21 57 1 56 21 58 1 57 22 24 1 58 22 59 1 59 22 60 1 60 24 61 1 61 24 62 1 62 24 63 1 63 25 28 1 64 25 64 1 65 25 65 1 66 26 27 1 67 26 66 1 68 26 67 1 @SUBSTRUCTURE 1 noname 1