@MOLECULE DB01396 118 125 1 SMALL USER_CHARGES @ATOM 1 O1 0.6740 -7.1690 14.6460 O.2 1 noname -0.2604 2 C1 1.7349 -7.3145 14.0011 C.2 1 noname 0.0973 3 O2 2.7303 -8.3218 14.2102 O.3 1 noname -0.2063 4 C2 2.1891 -6.5065 12.9112 C.2 1 noname 0.0640 5 C3 3.7659 -8.0864 13.2511 C.3 1 noname 0.0786 6 C4 3.3450 -6.9452 12.4841 C.2 1 noname 0.0000 7 C5 4.0691 -6.2821 11.3970 C.3 1 noname -0.0092 8 C6 4.3457 -6.9597 10.0155 C.3 1 noname 0.0033 9 C7 5.3558 -5.5705 11.8610 C.3 1 noname -0.0432 10 C8 5.3715 -5.9063 9.4116 C.3 1 noname 0.0739 11 C9 2.9981 -7.1312 9.2492 C.3 1 noname -0.0442 12 C10 4.8886 -8.4229 10.0994 C.3 1 noname -0.0563 13 C11 6.2487 -5.4820 10.6187 C.3 1 noname -0.0227 14 O3 6.2796 -6.4834 8.4711 O.3 1 noname -0.3889 15 C12 4.7576 -4.7257 8.5462 C.3 1 noname -0.0085 16 C13 2.9213 -6.4307 7.8763 C.3 1 noname -0.0489 17 C14 3.2850 -4.9198 8.0238 C.3 1 noname -0.0301 18 C15 4.8494 -3.2581 9.0548 C.3 1 noname -0.0471 19 C16 2.9336 -3.9429 6.8149 C.3 1 noname -0.0263 20 C17 4.8129 -2.2969 7.8449 C.3 1 noname -0.0494 21 C18 3.5368 -2.4615 6.9679 C.3 1 noname -0.0332 22 C19 1.3832 -4.0085 6.5501 C.3 1 noname -0.0448 23 C20 3.5069 -4.4087 5.4525 C.3 1 noname -0.0591 24 C21 2.5542 -1.3552 7.4354 C.3 1 noname -0.0232 25 C22 0.5321 -2.8211 7.0824 C.3 1 noname -0.0261 26 C23 1.1915 -1.4775 6.6974 C.3 1 noname 0.0611 27 O4 1.2602 -1.4231 5.2502 O.3 1 noname -0.3492 28 C24 1.7798 -0.2219 4.6757 C.3 1 noname 0.1607 29 O5 1.0316 0.8805 5.2649 O.3 1 noname -0.3467 30 C25 1.6683 -0.4111 3.1313 C.3 1 noname 0.0272 31 C26 0.9350 2.0722 4.4999 C.3 1 noname 0.0868 32 C27 0.3904 0.2987 2.6292 C.3 1 noname 0.0877 33 C28 0.3241 1.7941 3.0731 C.3 1 noname 0.1127 34 C29 0.1151 3.0750 5.3270 C.3 1 noname -0.0359 35 O6 0.2803 0.1398 1.2175 O.3 1 noname -0.3900 36 O7 0.9712 2.5823 2.0583 O.3 1 noname -0.3438 37 C30 0.8432 3.9919 2.2527 C.3 1 noname 0.1610 38 O8 -0.5855 4.2531 2.4803 O.3 1 noname -0.3467 39 C31 1.5191 4.6608 1.0253 C.3 1 noname 0.0272 40 C32 -1.0215 5.5563 2.1879 C.3 1 noname 0.0868 41 C33 0.4005 4.9962 0.0199 C.3 1 noname 0.0877 42 C34 -0.7135 5.9077 0.6666 C.3 1 noname 0.1127 43 C35 -2.5126 5.6572 2.5694 C.3 1 noname -0.0359 44 O9 0.9910 5.5652 -1.1468 O.3 1 noname -0.3900 45 O10 -0.2997 7.2626 0.5170 O.3 1 noname -0.3438 46 C36 -1.2648 8.2180 0.9162 C.3 1 noname 0.1610 47 O11 -2.5924 7.9008 0.3642 O.3 1 noname -0.3467 48 C37 -0.6123 9.5767 0.6568 C.3 1 noname 0.0272 49 C38 -3.4860 9.0048 0.0928 C.3 1 noname 0.0864 50 C39 -1.2904 10.0899 -0.6495 C.3 1 noname 0.0873 51 C40 -2.8466 10.1291 -0.7541 C.3 1 noname 0.1061 52 C41 -4.7396 8.4844 -0.6133 C.3 1 noname -0.0359 53 O12 -0.7610 11.3630 -0.9890 O.3 1 noname -0.3900 54 O13 -3.3198 11.3894 -0.3023 O.3 1 noname -0.3876 55 H1 1.7041 -5.6446 12.4531 H 1 noname 0.0687 56 H2 4.6621 -7.8005 13.8018 H 1 noname 0.0621 57 H3 3.7896 -8.9442 12.5790 H 1 noname 0.0621 58 H4 3.2082 -5.6367 11.2229 H 1 noname 0.0356 59 H5 5.0875 -4.5530 12.1450 H 1 noname 0.0274 60 H6 5.8550 -6.2227 12.5776 H 1 noname 0.0274 61 H7 2.9154 -8.1964 9.0330 H 1 noname 0.0273 62 H8 2.2444 -6.6399 9.8646 H 1 noname 0.0273 63 H9 4.9956 -8.7114 11.1451 H 1 noname 0.0237 64 H10 4.1900 -9.0985 9.6058 H 1 noname 0.0237 65 H11 5.8588 -8.4793 9.6058 H 1 noname 0.0237 66 H12 6.5094 -4.4323 10.4835 H 1 noname 0.0296 67 H13 7.0348 -6.2284 10.7331 H 1 noname 0.0296 68 H14 6.9857 -6.9322 8.9419 H 1 noname 0.2108 69 H15 5.4845 -4.8136 7.7388 H 1 noname 0.0335 70 H16 3.6949 -6.8827 7.2556 H 1 noname 0.0270 71 H17 1.8776 -6.4755 7.5650 H 1 noname 0.0270 72 H18 2.5834 -4.6050 8.7963 H 1 noname 0.0312 73 H19 3.9471 -3.0660 9.6353 H 1 noname 0.0270 74 H20 5.8298 -3.1429 9.5172 H 1 noname 0.0270 75 H21 4.7638 -1.2922 8.2647 H 1 noname 0.0270 76 H22 5.6534 -2.5829 7.2125 H 1 noname 0.0270 77 H23 3.8070 -2.2778 5.9281 H 1 noname 0.0309 78 H24 1.2717 -3.9708 5.4664 H 1 noname 0.0273 79 H25 1.0303 -4.8782 7.1043 H 1 noname 0.0273 80 H26 3.5216 -5.4981 5.4177 H 1 noname 0.0236 81 H27 2.8810 -4.0278 4.6455 H 1 noname 0.0236 82 H28 4.5216 -4.0278 5.3359 H 1 noname 0.0236 83 H29 2.3538 -1.5458 8.4897 H 1 noname 0.0296 84 H30 2.9898 -0.4050 7.1266 H 1 noname 0.0296 85 H31 -0.4227 -2.8593 6.5579 H 1 noname 0.0293 86 H32 0.5588 -2.8788 8.1706 H 1 noname 0.0293 87 H33 0.6057 -0.5918 6.9434 H 1 noname 0.0604 88 H34 2.8098 -0.0069 4.9602 H 1 noname 0.0923 89 H35 2.5138 0.1112 2.6835 H 1 noname 0.0346 90 H36 1.5275 -1.4766 2.9492 H 1 noname 0.0346 91 H37 1.9569 2.4299 4.3732 H 1 noname 0.0629 92 H38 -0.4989 -0.2072 3.0052 H 1 noname 0.0630 93 H39 -0.7125 2.1301 3.0982 H 1 noname 0.0659 94 H40 0.2714 2.8839 6.3887 H 1 noname 0.0258 95 H41 0.4352 4.0895 5.0895 H 1 noname 0.0258 96 H42 -0.9428 2.9628 5.0895 H 1 noname 0.0258 97 H43 0.2634 -0.7953 1.0010 H 1 noname 0.2105 98 H44 1.3192 4.3573 3.1626 H 1 noname 0.0923 99 H45 1.9434 5.6068 1.3618 H 1 noname 0.0346 100 H46 2.1586 3.9126 0.5571 H 1 noname 0.0346 101 H47 -0.4457 6.2121 2.8410 H 1 noname 0.0629 102 H48 -0.0700 4.0910 -0.3638 H 1 noname 0.0630 103 H49 -1.6485 5.8370 0.1109 H 1 noname 0.0659 104 H50 -2.6103 5.6638 3.6550 H 1 noname 0.0258 105 H51 -2.9306 6.5774 2.1614 H 1 noname 0.0258 106 H52 -3.0507 4.8015 2.1614 H 1 noname 0.0258 107 H53 1.2866 4.8630 -1.7308 H 1 noname 0.2105 108 H54 -1.5181 8.1426 1.9737 H 1 noname 0.0923 109 H55 -0.9003 10.2407 1.4718 H 1 noname 0.0346 110 H56 0.4421 9.3998 0.4446 H 1 noname 0.0346 111 H57 -3.7029 9.3929 1.0880 H 1 noname 0.0629 112 H58 -0.9805 9.3795 -1.4159 H 1 noname 0.0630 113 H59 -3.1745 10.0575 -1.7912 H 1 noname 0.0655 114 H60 -5.4753 8.1791 0.1307 H 1 noname 0.0258 115 H61 -5.1594 9.2738 -1.2368 H 1 noname 0.0258 116 H62 -4.4771 7.6298 -1.2368 H 1 noname 0.0258 117 H63 -0.5586 11.8497 -0.1866 H 1 noname 0.2105 118 H64 -3.3252 11.4038 0.6576 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 7 6 1 8 7 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 10 13 1 17 11 16 1 18 15 17 1 19 15 18 1 20 17 16 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 1 25 19 23 1 26 20 21 1 27 21 24 1 28 22 25 1 29 24 26 1 30 25 26 1 31 26 27 1 32 28 27 1 33 28 29 1 34 28 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 31 34 1 39 32 35 1 40 32 33 1 41 33 36 1 42 37 36 1 43 37 38 1 44 37 39 1 45 38 40 1 46 39 41 1 47 40 42 1 48 40 43 1 49 41 44 1 50 41 42 1 51 42 45 1 52 46 45 1 53 46 47 1 54 46 48 1 55 47 49 1 56 48 50 1 57 49 51 1 58 49 52 1 59 50 53 1 60 50 51 1 61 51 54 1 62 4 55 1 63 5 56 1 64 5 57 1 65 7 58 1 66 9 59 1 67 9 60 1 68 11 61 1 69 11 62 1 70 12 63 1 71 12 64 1 72 12 65 1 73 13 66 1 74 13 67 1 75 14 68 1 76 15 69 1 77 16 70 1 78 16 71 1 79 17 72 1 80 18 73 1 81 18 74 1 82 20 75 1 83 20 76 1 84 21 77 1 85 22 78 1 86 22 79 1 87 23 80 1 88 23 81 1 89 23 82 1 90 24 83 1 91 24 84 1 92 25 85 1 93 25 86 1 94 26 87 1 95 28 88 1 96 30 89 1 97 30 90 1 98 31 91 1 99 32 92 1 100 33 93 1 101 34 94 1 102 34 95 1 103 34 96 1 104 35 97 1 105 37 98 1 106 39 99 1 107 39 100 1 108 40 101 1 109 41 102 1 110 42 103 1 111 43 104 1 112 43 105 1 113 43 106 1 114 44 107 1 115 46 108 1 116 48 109 1 117 48 110 1 118 49 111 1 119 50 112 1 120 51 113 1 121 52 114 1 122 52 115 1 123 52 116 1 124 53 117 1 125 54 118 1 @SUBSTRUCTURE 1 noname 1