@MOLECULE 119026110 98 97 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2563 1.6521 -0.5059 O.2 1 noname -0.2995 2 C1 6.3830 6.5167 -1.2224 C.3 1 noname -0.0533 3 C2 5.2044 5.7068 -1.7664 C.3 1 noname -0.0533 4 C3 7.0618 7.2643 -2.3719 C.3 1 noname -0.0533 5 C4 4.5255 4.9593 -0.6169 C.3 1 noname -0.0533 6 C5 8.2404 8.0742 -1.8279 C.3 1 noname -0.0533 7 C6 3.3470 4.1493 -1.1609 C.3 1 noname -0.0533 8 C7 8.9193 8.8218 -2.9773 C.3 1 noname -0.0533 9 C8 2.6681 3.4018 -0.0115 C.3 1 noname -0.0529 10 C9 10.0978 9.6317 -2.4334 C.3 1 noname -0.0533 11 C10 1.4895 2.5918 -0.5554 C.3 1 noname -0.0464 12 C11 10.7767 10.3792 -3.5828 C.3 1 noname -0.0533 13 C12 0.8107 1.8443 0.5940 C.3 1 noname 0.0060 14 C13 0.8978 -2.3532 1.1401 C.3 1 noname -0.0529 15 C14 0.9230 -0.8325 0.9731 C.3 1 noname -0.0464 16 C15 2.1587 -2.8061 1.8789 C.3 1 noname -0.0533 17 C16 -0.3380 -0.3797 0.2343 C.3 1 noname 0.0060 18 C17 11.9553 11.1892 -3.0389 C.3 1 noname -0.0535 19 C18 2.1336 -4.3267 2.0459 C.3 1 noname -0.0530 20 C19 -0.3140 1.0714 0.0749 C.2 1 noname 0.1325 21 C20 3.3945 -4.7796 2.7847 C.3 1 noname -0.0498 22 C21 12.6341 11.9367 -4.1883 C.3 1 noname -0.0561 23 C22 3.3787 -11.0109 2.0872 C.3 1 noname -0.0530 24 C23 4.0286 -12.0119 1.1298 C.3 1 noname -0.0533 25 C24 3.3694 -6.3002 2.9517 C.3 1 noname -0.0350 26 C25 4.4184 -9.9792 2.5293 C.3 1 noname -0.0498 27 C26 2.9890 -13.0436 0.6876 C.3 1 noname -0.0533 28 C27 3.7685 -8.9783 3.4867 C.3 1 noname -0.0350 29 C28 3.6389 -14.0445 -0.2698 C.3 1 noname -0.0535 30 C29 4.5479 -6.7235 3.6422 C.2 1 noname -0.0885 31 C30 4.7402 -8.0140 3.9000 C.2 1 noname -0.0885 32 C31 13.8127 12.7467 -3.6443 C.3 1 noname -0.0654 33 C32 2.5992 -15.0762 -0.7120 C.3 1 noname -0.0561 34 C33 3.2491 -16.0772 -1.6694 C.3 1 noname -0.0654 35 H1 6.0216 7.2342 -0.4857 H 1 noname 0.0266 36 H2 7.1004 5.8438 -0.7528 H 1 noname 0.0266 37 H3 4.4870 6.3798 -2.2360 H 1 noname 0.0266 38 H4 5.5658 4.9894 -2.5031 H 1 noname 0.0266 39 H5 6.3445 7.9372 -2.8415 H 1 noname 0.0266 40 H6 7.4232 6.5469 -3.1086 H 1 noname 0.0266 41 H7 4.1641 5.6767 0.1198 H 1 noname 0.0266 42 H8 5.2429 4.2863 -0.1473 H 1 noname 0.0266 43 H9 7.8790 8.7916 -1.0911 H 1 noname 0.0266 44 H10 8.9578 7.4013 -1.3582 H 1 noname 0.0266 45 H11 2.6296 4.8223 -1.6306 H 1 noname 0.0266 46 H12 3.7084 3.4319 -1.8977 H 1 noname 0.0266 47 H13 8.2019 9.4947 -3.4470 H 1 noname 0.0266 48 H14 9.2807 8.1043 -3.7141 H 1 noname 0.0266 49 H15 2.3067 4.1192 0.7253 H 1 noname 0.0267 50 H16 3.3855 2.7288 0.4582 H 1 noname 0.0267 51 H17 9.7364 10.3491 -1.6966 H 1 noname 0.0266 52 H18 10.8152 8.9587 -1.9637 H 1 noname 0.0266 53 H19 0.7722 3.2648 -1.0251 H 1 noname 0.0271 54 H20 1.8509 1.8744 -1.2922 H 1 noname 0.0271 55 H21 10.0593 11.0522 -4.0525 H 1 noname 0.0266 56 H22 11.1381 9.6618 -4.3196 H 1 noname 0.0266 57 H23 0.4493 2.5617 1.3308 H 1 noname 0.0346 58 H24 1.5281 1.1713 1.0637 H 1 noname 0.0346 59 H25 0.0171 -2.6411 1.7143 H 1 noname 0.0267 60 H26 0.8622 -2.8260 0.1586 H 1 noname 0.0267 61 H27 0.9586 -0.3598 1.9546 H 1 noname 0.0271 62 H28 1.8036 -0.5446 0.3989 H 1 noname 0.0271 63 H29 2.1944 -2.3333 2.8604 H 1 noname 0.0266 64 H30 3.0394 -2.5181 1.3047 H 1 noname 0.0266 65 H31 -1.2186 -0.6676 0.8085 H 1 noname 0.0346 66 H32 -0.3736 -0.8524 -0.7472 H 1 noname 0.0346 67 H33 11.5939 11.9066 -2.3021 H 1 noname 0.0266 68 H34 12.6726 10.5162 -2.5692 H 1 noname 0.0266 69 H35 1.2529 -4.6146 2.6201 H 1 noname 0.0267 70 H36 2.0980 -4.7995 1.0644 H 1 noname 0.0267 71 H37 3.4301 -4.3068 3.7662 H 1 noname 0.0270 72 H38 4.2752 -4.4916 2.2105 H 1 noname 0.0270 73 H39 11.9167 12.6097 -4.6580 H 1 noname 0.0264 74 H40 12.9955 11.2193 -4.9250 H 1 noname 0.0264 75 H41 2.5570 -10.5046 1.5807 H 1 noname 0.0267 76 H42 2.9967 -11.5392 2.9607 H 1 noname 0.0267 77 H43 4.4107 -11.4836 0.2562 H 1 noname 0.0266 78 H44 4.8503 -12.5182 1.6363 H 1 noname 0.0266 79 H45 2.4887 -6.5881 3.5259 H 1 noname 0.0309 80 H46 3.3337 -6.7730 1.9702 H 1 noname 0.0309 81 H47 4.8004 -9.4510 1.6558 H 1 noname 0.0270 82 H48 5.2401 -10.4855 3.0359 H 1 noname 0.0270 83 H49 2.1673 -12.5373 0.1811 H 1 noname 0.0266 84 H50 2.6069 -13.5718 1.5612 H 1 noname 0.0266 85 H51 2.9468 -8.4720 2.9802 H 1 noname 0.0309 86 H52 3.3865 -9.5065 4.3603 H 1 noname 0.0309 87 H53 4.0209 -13.5163 -1.1434 H 1 noname 0.0266 88 H54 4.4606 -14.5508 0.2367 H 1 noname 0.0266 89 H55 5.2206 -6.0559 3.9283 H 1 noname 0.0572 90 H56 5.5561 -8.3070 4.3781 H 1 noname 0.0572 91 H57 14.2963 13.2792 -4.4632 H 1 noname 0.0230 92 H58 13.4513 13.4641 -2.9076 H 1 noname 0.0230 93 H59 14.5301 12.0737 -3.1747 H 1 noname 0.0230 94 H60 1.7775 -14.5699 -1.2185 H 1 noname 0.0264 95 H61 2.2172 -15.6045 0.1616 H 1 noname 0.0264 96 H62 2.5084 -16.8122 -1.9844 H 1 noname 0.0230 97 H63 3.6311 -15.5489 -2.5429 H 1 noname 0.0230 98 H64 4.0708 -16.5835 -1.1629 H 1 noname 0.0230 @BOND 1 1 20 2 2 2 3 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 5 1 7 3 37 1 8 3 38 1 9 4 6 1 10 4 39 1 11 4 40 1 12 5 7 1 13 5 41 1 14 5 42 1 15 6 8 1 16 6 43 1 17 6 44 1 18 7 9 1 19 7 45 1 20 7 46 1 21 8 10 1 22 8 47 1 23 8 48 1 24 9 11 1 25 9 49 1 26 9 50 1 27 10 12 1 28 10 51 1 29 10 52 1 30 11 13 1 31 11 53 1 32 11 54 1 33 12 18 1 34 12 55 1 35 12 56 1 36 13 20 1 37 13 57 1 38 13 58 1 39 14 15 1 40 14 16 1 41 14 59 1 42 14 60 1 43 15 17 1 44 15 61 1 45 15 62 1 46 16 19 1 47 16 63 1 48 16 64 1 49 17 20 1 50 17 65 1 51 17 66 1 52 18 22 1 53 18 67 1 54 18 68 1 55 19 21 1 56 19 69 1 57 19 70 1 58 21 25 1 59 21 71 1 60 21 72 1 61 22 32 1 62 22 73 1 63 22 74 1 64 23 24 1 65 23 26 1 66 23 75 1 67 23 76 1 68 24 27 1 69 24 77 1 70 24 78 1 71 25 30 1 72 25 79 1 73 25 80 1 74 26 28 1 75 26 81 1 76 26 82 1 77 27 29 1 78 27 83 1 79 27 84 1 80 28 31 1 81 28 85 1 82 28 86 1 83 29 33 1 84 29 87 1 85 29 88 1 86 30 31 2 87 30 89 1 88 31 90 1 89 32 91 1 90 32 92 1 91 32 93 1 92 33 34 1 93 33 94 1 94 33 95 1 95 34 96 1 96 34 97 1 97 34 98 1 @SUBSTRUCTURE 1 noname 1