@MOLECULE 100946327 83 87 1 SMALL USER_CHARGES @ATOM 1 O1 1.6615 -5.8498 -1.6086 O.3 1 noname -0.3409 2 O2 2.7098 -6.9977 -3.9866 O.3 1 noname -0.3470 3 O3 3.4220 -8.8587 -4.9564 O.3 1 noname -0.3440 4 O4 1.3091 -2.8268 -3.6469 O.3 1 noname -0.3874 5 O5 1.2211 -5.7098 0.7121 O.3 1 noname -0.2471 6 O6 2.6656 -3.3529 -0.3250 O.3 1 noname -0.3873 7 O7 -0.7319 -3.7206 -1.7867 O.3 1 noname -0.3849 8 O8 5.8998 -6.1653 -4.6350 O.3 1 noname -0.3849 9 O9 6.3675 -8.6162 -5.7448 O.3 1 noname -0.3873 10 O10 5.7663 -10.0959 -2.5218 O.3 1 noname -0.3875 11 O11 -0.9401 -2.4201 3.3753 O.3 1 noname -0.2586 12 O12 -2.9021 -6.8285 2.9123 O.3 1 noname -0.2669 13 O13 -4.3347 -4.4060 3.1835 O.2 1 noname -0.2910 14 O14 1.8453 0.5698 6.5942 O.3 1 noname -0.2669 15 O15 1.8058 -1.0174 8.8676 O.3 1 noname -0.2673 16 C1 1.7243 -5.0892 -2.8569 C.3 1 noname 0.1128 17 C2 2.0301 -3.5632 -2.6609 C.3 1 noname 0.1112 18 C3 1.6025 -3.1109 -1.2533 C.3 1 noname 0.1134 19 C4 0.3210 -3.8736 -0.8370 C.3 1 noname 0.1338 20 C5 5.2649 -7.3008 -4.0660 C.3 1 noname 0.1333 21 C6 3.8450 -7.4839 -4.7098 C.3 1 noname 0.1863 22 C7 6.0937 -8.5417 -4.3535 C.3 1 noname 0.1133 23 C8 5.4410 -9.8647 -3.8845 C.3 1 noname 0.1087 24 C9 0.6792 -5.3965 -0.6317 C.3 1 noname 0.1922 25 C10 2.8256 -5.6090 -3.7394 C.3 1 noname 0.0790 26 C11 3.8971 -9.8662 -4.0558 C.3 1 noname 0.0866 27 C12 3.4394 -11.2425 -4.5429 C.3 1 noname -0.0359 28 C13 0.3426 -5.4511 1.7458 C.2 1 noname 0.0356 29 C14 0.3940 -4.1721 2.3808 C.2 1 noname 0.0007 30 C15 -0.8097 -3.7409 3.0063 C.2 1 noname 0.0553 31 C16 -0.7176 -6.3767 1.9864 C.2 1 noname 0.0004 32 C17 -1.9256 -4.6175 3.1093 C.2 1 noname 0.0235 33 C18 -1.7536 -2.1403 4.5571 C.3 1 noname 0.0966 34 C19 -2.9671 -3.1184 4.7988 C.3 1 noname 0.0421 35 C20 -1.8837 -5.9742 2.6764 C.2 1 noname 0.0549 36 C21 -3.2089 -4.0964 3.6297 C.2 1 noname 0.1160 37 C22 -0.8243 -1.8936 5.7149 C.2 1 noname -0.0445 38 C23 0.0939 -0.7774 5.6200 C.2 1 noname -0.0099 39 C24 -0.8031 -2.7137 6.9100 C.2 1 noname -0.0509 40 C25 0.9922 -0.4726 6.6839 C.2 1 noname 0.0286 41 C26 0.0834 -2.4228 7.9841 C.2 1 noname -0.0188 42 C27 0.9649 -1.3030 7.8508 C.2 1 noname 0.0258 43 C28 -2.6939 -7.4811 4.1561 C.3 1 noname 0.0423 44 C29 3.0660 0.1340 6.0142 C.3 1 noname 0.0424 45 C30 1.1719 -0.1214 9.7686 C.3 1 noname 0.0424 46 H1 0.8210 -5.2442 -3.4530 H 1 noname 0.0657 47 H2 3.0905 -3.2764 -2.7718 H 1 noname 0.0657 48 H3 1.4147 -2.0373 -1.2572 H 1 noname 0.0658 49 H4 -0.0784 -3.3870 0.0281 H 1 noname 0.0682 50 H5 5.1077 -7.2400 -2.9891 H 1 noname 0.0682 51 H6 3.9004 -7.0100 -5.6849 H 1 noname 0.0951 52 H7 7.0584 -8.4211 -3.8606 H 1 noname 0.0658 53 H8 5.8799 -10.6851 -4.4523 H 1 noname 0.0656 54 H9 -0.2270 -5.9948 -0.8085 H 1 noname 0.0956 55 H10 2.8176 -5.0694 -4.6864 H 1 noname 0.0596 56 H11 3.7928 -5.4542 -3.2612 H 1 noname 0.0596 57 H12 3.4792 -9.6264 -3.0781 H 1 noname 0.0629 58 H13 3.8009 -12.0091 -3.8576 H 1 noname 0.0258 59 H14 2.3504 -11.2715 -4.5788 H 1 noname 0.0258 60 H15 3.8408 -11.4273 -5.5393 H 1 noname 0.0258 61 H16 1.4902 -1.8699 -3.5373 H 1 noname 0.2106 62 H17 3.4605 -2.8501 -0.6004 H 1 noname 0.2106 63 H18 -0.9583 -2.7711 -1.8733 H 1 noname 0.2108 64 H19 6.7863 -6.0510 -4.2331 H 1 noname 0.2108 65 H20 6.9020 -9.4164 -5.9302 H 1 noname 0.2106 66 H21 5.3531 -10.9335 -2.2249 H 1 noname 0.2106 67 H22 1.2407 -3.6034 2.3854 H 1 noname 0.0678 68 H23 -0.6327 -7.3383 1.6570 H 1 noname 0.0678 69 H24 -2.2632 -1.1943 4.3402 H 1 noname 0.0665 70 H25 -3.8715 -2.5375 4.9795 H 1 noname 0.0381 71 H26 -2.6665 -3.7259 5.6524 H 1 noname 0.0381 72 H27 0.0977 -0.2005 4.7788 H 1 noname 0.0654 73 H28 -1.4338 -3.5121 6.9820 H 1 noname 0.0627 74 H29 0.0906 -2.9972 8.8270 H 1 noname 0.0651 75 H30 -3.5161 -8.1709 4.3466 H 1 noname 0.0535 76 H31 -2.6504 -6.7388 4.9531 H 1 noname 0.0535 77 H32 -1.7555 -8.0346 4.1235 H 1 noname 0.0535 78 H33 3.7548 0.9756 5.9418 H 1 noname 0.0535 79 H34 2.8731 -0.2644 5.0181 H 1 noname 0.0535 80 H35 3.5071 -0.6439 6.6374 H 1 noname 0.0535 81 H36 1.8509 0.1092 10.5895 H 1 noname 0.0535 82 H37 0.2673 -0.5833 10.1641 H 1 noname 0.0535 83 H38 0.9110 0.7976 9.2438 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 24 1 3 21 2 1 4 2 25 1 5 3 21 1 6 3 26 1 7 17 4 1 8 4 61 1 9 24 5 1 10 5 28 1 11 18 6 1 12 6 62 1 13 19 7 1 14 7 63 1 15 20 8 1 16 8 64 1 17 22 9 1 18 9 65 1 19 23 10 1 20 10 66 1 21 11 30 1 22 11 33 1 23 12 35 1 24 12 43 1 25 13 36 2 26 14 40 1 27 14 44 1 28 15 42 1 29 15 45 1 30 16 17 1 31 16 25 1 32 16 46 1 33 17 18 1 34 17 47 1 35 18 19 1 36 18 48 1 37 19 24 1 38 19 49 1 39 20 21 1 40 20 22 1 41 20 50 1 42 21 51 1 43 22 23 1 44 22 52 1 45 23 26 1 46 23 53 1 47 24 54 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 27 58 1 53 27 59 1 54 27 60 1 55 28 29 2 56 28 31 1 57 29 30 1 58 29 67 1 59 30 32 2 60 31 35 2 61 31 68 1 62 32 35 1 63 32 36 1 64 33 34 1 65 33 37 1 66 33 69 1 67 34 36 1 68 34 70 1 69 34 71 1 70 37 38 2 71 37 39 1 72 38 40 1 73 38 72 1 74 39 41 2 75 39 73 1 76 40 42 2 77 41 42 1 78 41 74 1 79 43 75 1 80 43 76 1 81 43 77 1 82 44 78 1 83 44 79 1 84 44 80 1 85 45 81 1 86 45 82 1 87 45 83 1 @SUBSTRUCTURE 1 noname 1