@MOLECULE 109374090 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 11.0080 -9.2860 0.2892 O.3 1 noname -0.2189 2 O2 11.7866 -7.1746 0.3802 O.2 1 noname -0.2559 3 C1 5.3837 -1.1330 -0.2148 C.3 1 noname -0.0533 4 C2 5.4403 0.3958 -0.1993 C.3 1 noname -0.0533 5 C3 6.7994 -1.6972 -0.0783 C.3 1 noname -0.0533 6 C4 4.0247 0.9600 -0.3359 C.3 1 noname -0.0533 7 C5 6.7428 -3.2261 -0.0938 C.3 1 noname -0.0533 8 C6 4.0812 2.4888 -0.3203 C.3 1 noname -0.0533 9 C7 2.6656 3.0530 -0.4569 C.3 1 noname -0.0530 10 C8 8.1584 -3.7902 0.0428 C.3 1 noname -0.0533 11 C9 2.7222 4.5819 -0.4413 C.3 1 noname -0.0498 12 C10 8.1019 -5.3191 0.0272 C.3 1 noname -0.0528 13 C11 1.3066 5.1460 -0.5779 C.3 1 noname -0.0350 14 C12 -3.2726 6.2925 0.2313 C.3 1 noname -0.0530 15 C13 -4.1800 6.6841 1.3993 C.3 1 noname -0.0533 16 C14 9.5175 -5.8832 0.1638 C.3 1 noname -0.0439 17 C15 -1.9267 7.0069 0.3693 C.3 1 noname -0.0498 18 C16 -5.5259 5.9697 1.2613 C.3 1 noname -0.0533 19 C17 -1.0194 6.6153 -0.7988 C.3 1 noname -0.0350 20 C18 -6.4333 6.3613 2.4293 C.3 1 noname -0.0535 21 C19 1.3594 6.5749 -0.5633 C.2 1 noname -0.0885 22 C20 9.4609 -7.4121 0.1482 C.3 1 noname 0.0335 23 C21 0.2386 7.2830 -0.6698 C.2 1 noname -0.0885 24 C22 -7.7792 5.6469 2.2913 C.3 1 noname -0.0561 25 C23 -8.6866 6.0385 3.4593 C.3 1 noname -0.0654 26 C24 10.8118 -7.9504 0.2785 C.2 1 noname 0.1348 27 H1 4.7716 -1.4825 0.6166 H 1 noname 0.0266 28 H2 4.9471 -1.4709 -1.1547 H 1 noname 0.0266 29 H3 5.8770 0.7337 0.7406 H 1 noname 0.0266 30 H4 6.0525 0.7453 -1.0307 H 1 noname 0.0266 31 H5 7.2360 -1.3593 0.8616 H 1 noname 0.0266 32 H6 7.4115 -1.3478 -0.9097 H 1 noname 0.0266 33 H7 3.4125 0.6105 0.4956 H 1 noname 0.0266 34 H8 3.5880 0.6221 -1.2757 H 1 noname 0.0266 35 H9 6.1306 -3.5755 0.7376 H 1 noname 0.0266 36 H10 6.3062 -3.5639 -1.0337 H 1 noname 0.0266 37 H11 4.5179 2.8267 0.6196 H 1 noname 0.0266 38 H12 4.6934 2.8383 -1.1517 H 1 noname 0.0266 39 H13 2.0535 2.7036 0.3746 H 1 noname 0.0267 40 H14 2.2290 2.7151 -1.3967 H 1 noname 0.0267 41 H15 8.5951 -3.4523 0.9826 H 1 noname 0.0266 42 H16 8.7706 -3.4408 -0.7887 H 1 noname 0.0266 43 H17 3.1588 4.9197 0.4985 H 1 noname 0.0270 44 H18 3.3343 4.9313 -1.2727 H 1 noname 0.0270 45 H19 7.4897 -5.6685 0.8586 H 1 noname 0.0267 46 H20 7.6652 -5.6569 -0.9127 H 1 noname 0.0267 47 H21 -3.7435 6.5830 -0.7079 H 1 noname 0.0267 48 H22 -3.1142 5.2141 0.2399 H 1 noname 0.0267 49 H23 -4.3384 7.7625 1.3906 H 1 noname 0.0266 50 H24 -3.7091 6.3936 2.3384 H 1 noname 0.0266 51 H25 0.6944 4.7966 0.2535 H 1 noname 0.0309 52 H26 0.8699 4.8081 -1.5177 H 1 noname 0.0309 53 H27 9.9541 -5.5454 1.1036 H 1 noname 0.0272 54 H28 10.1296 -5.5338 -0.6677 H 1 noname 0.0272 55 H29 -2.0852 8.0853 0.3606 H 1 noname 0.0270 56 H30 -1.4558 6.7164 1.3084 H 1 noname 0.0270 57 H31 -5.9968 6.2602 0.3221 H 1 noname 0.0266 58 H32 -5.3675 4.8913 1.2699 H 1 noname 0.0266 59 H33 -1.4903 6.9058 -1.7379 H 1 noname 0.0309 60 H34 -0.8609 5.5369 -0.7901 H 1 noname 0.0309 61 H35 -6.5917 7.4397 2.4206 H 1 noname 0.0266 62 H36 -5.9624 6.0708 3.3684 H 1 noname 0.0266 63 H37 2.2303 7.0372 -0.4740 H 1 noname 0.0572 64 H38 8.8488 -7.7615 0.9796 H 1 noname 0.0372 65 H39 9.0243 -7.7500 -0.7917 H 1 noname 0.0372 66 H40 0.2752 8.2723 -0.6597 H 1 noname 0.0572 67 H41 -8.2501 5.9374 1.3521 H 1 noname 0.0264 68 H42 -7.6208 4.5685 2.2999 H 1 noname 0.0264 69 H43 -9.6454 5.5295 3.3610 H 1 noname 0.0230 70 H44 -8.8450 7.1169 3.4506 H 1 noname 0.0230 71 H45 -8.2157 5.7480 4.3984 H 1 noname 0.0230 72 H46 11.8447 -9.6612 -0.0567 H 1 noname 0.2213 @BOND 1 1 26 1 2 1 72 1 3 2 26 2 4 3 4 1 5 3 5 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 29 1 10 4 30 1 11 5 7 1 12 5 31 1 13 5 32 1 14 6 8 1 15 6 33 1 16 6 34 1 17 7 10 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 37 1 22 8 38 1 23 9 11 1 24 9 39 1 25 9 40 1 26 10 12 1 27 10 41 1 28 10 42 1 29 11 13 1 30 11 43 1 31 11 44 1 32 12 16 1 33 12 45 1 34 12 46 1 35 13 21 1 36 13 51 1 37 13 52 1 38 14 15 1 39 14 17 1 40 14 47 1 41 14 48 1 42 15 18 1 43 15 49 1 44 15 50 1 45 16 22 1 46 16 53 1 47 16 54 1 48 17 19 1 49 17 55 1 50 17 56 1 51 18 20 1 52 18 57 1 53 18 58 1 54 19 23 1 55 19 59 1 56 19 60 1 57 20 24 1 58 20 61 1 59 20 62 1 60 21 23 2 61 21 63 1 62 22 26 1 63 22 64 1 64 22 65 1 65 23 66 1 66 24 25 1 67 24 67 1 68 24 68 1 69 25 69 1 70 25 70 1 71 25 71 1 @SUBSTRUCTURE 1 noname 1