@MOLECULE 71587503 135 141 1 SMALL USER_CHARGES @ATOM 1 O1 10.8674 -10.6217 -3.5428 O.3 1 noname -0.3672 2 O2 18.5310 -13.4289 -3.9907 O.3 1 noname -0.3424 3 O3 18.8926 -15.8165 -3.9403 O.3 1 noname -0.3420 4 O4 14.9359 -13.5425 -3.4425 O.3 1 noname -0.2017 5 O5 11.2765 -14.3114 -3.7655 O.3 1 noname -0.3812 6 O6 9.6734 -10.7608 -1.1544 O.3 1 noname -0.3858 7 O7 13.8972 -14.9776 -1.8699 O.2 1 noname -0.2503 8 O8 16.2369 -10.1464 -9.4758 O.3 1 noname -0.3442 9 O9 16.3120 -5.8860 -11.8792 O.3 1 noname -0.3438 10 O10 16.1515 -9.1980 -11.6010 O.3 1 noname -0.3467 11 O11 17.7185 -6.1824 -9.9871 O.3 1 noname -0.3477 12 O12 14.0935 -6.1237 -9.6437 O.3 1 noname -0.3783 13 O13 20.6684 -6.4076 -11.1260 O.3 1 noname -0.3794 14 N1 20.5819 -5.1266 -8.8808 N.3 1 noname -0.3123 15 C1 11.6671 -12.8899 -3.5448 C.3 1 noname 0.1328 16 C2 10.4521 -11.9394 -3.1678 C.3 1 noname 0.1214 17 C3 12.7614 -12.8523 -2.4124 C.3 1 noname 0.0989 18 C4 10.0000 -12.0394 -1.6801 C.3 1 noname 0.1043 19 C5 12.1215 -12.1169 -4.7284 C.2 1 noname -0.0274 20 C6 18.4379 -14.6488 -3.2146 C.3 1 noname 0.1907 21 C7 15.8595 -14.5975 -3.8074 C.3 1 noname 0.0752 22 C8 16.9741 -14.8623 -2.7384 C.3 1 noname 0.0325 23 C9 16.4245 -14.1793 -5.1878 C.3 1 noname 0.0011 24 C10 17.6579 -13.2224 -5.1242 C.3 1 noname 0.0673 25 C11 11.6149 -10.7702 -4.7471 C.3 1 noname 0.0716 26 C12 12.1787 -13.0444 -1.1042 C.2 1 noname -0.0592 27 C13 10.9409 -12.6558 -0.7789 C.2 1 noname -0.0528 28 C14 20.2695 -15.7741 -4.3982 C.3 1 noname 0.0697 29 C15 13.8925 -13.9102 -2.5203 C.2 1 noname 0.1462 30 C16 21.2671 -15.0363 -3.4017 C.3 1 noname 0.0008 31 C17 19.2846 -14.4524 -2.0628 C.2 1 noname -0.0463 32 C18 17.3063 -11.7160 -5.0299 C.3 1 noname -0.0079 33 C19 20.6289 -17.2525 -4.6487 C.3 1 noname -0.0199 34 C20 12.9009 -12.6850 -5.6297 C.2 1 noname -0.0465 35 C21 20.6107 -14.6104 -2.1772 C.2 1 noname -0.0607 36 C22 10.5173 -12.8688 0.5702 C.3 1 noname -0.0413 37 C23 15.2803 -6.8809 -11.6926 C.3 1 noname 0.1130 38 C24 21.9602 -13.7954 -4.0064 C.3 1 noname -0.0565 39 C25 15.6728 -10.8199 -8.3149 C.3 1 noname 0.0875 40 C26 16.4245 -11.2457 -6.0510 C.2 1 noname -0.0690 41 C27 14.9173 -7.1603 -10.1753 C.3 1 noname 0.0908 42 C28 14.7800 -12.0725 -8.6797 C.3 1 noname 0.0046 43 C29 15.3201 -9.6325 -10.4874 C.3 1 noname 0.1612 44 C30 15.6153 -8.1973 -12.5121 C.3 1 noname 0.0868 45 C31 14.3130 -8.5572 -9.9534 C.3 1 noname 0.0275 46 C32 16.7189 -11.1620 -7.3633 C.2 1 noname -0.0593 47 C33 13.4026 -12.1028 -6.7163 C.2 1 noname -0.0645 48 C34 19.6889 -17.8336 -5.7069 C.3 1 noname -0.0603 49 C35 20.4803 -18.0413 -3.3462 C.3 1 noname -0.0603 50 C36 17.6417 -6.2398 -11.4320 C.3 1 noname 0.1609 51 C37 19.5993 -4.6372 -9.8463 C.3 1 noname 0.0595 52 C38 19.9358 -5.1985 -11.2592 C.3 1 noname 0.0798 53 C39 18.7217 -5.4319 -12.1809 C.3 1 noname 0.0264 54 C40 14.2152 -12.7486 -7.5364 C.2 1 noname -0.0734 55 C41 18.1692 -4.9692 -9.3426 C.3 1 noname 0.0757 56 C42 15.5035 -13.1477 -9.5161 C.3 1 noname -0.0562 57 C43 14.4921 -8.7543 -13.4260 C.3 1 noname -0.0359 58 C44 18.0521 -11.4081 -7.8182 C.3 1 noname -0.0413 59 C45 18.1978 -5.1771 -7.8271 C.3 1 noname -0.0369 60 C46 14.7814 -4.8841 -9.7245 C.3 1 noname 0.0361 61 C47 21.9173 -4.6819 -9.2765 C.3 1 noname -0.0159 62 C48 20.9753 -6.9195 -12.4145 C.3 1 noname 0.0360 63 H1 9.5855 -12.2151 -3.7853 H 1 noname 0.0669 64 H2 13.2383 -11.8684 -2.3720 H 1 noname 0.0488 65 H3 9.0956 -12.6448 -1.6315 H 1 noname 0.0677 66 H4 15.3383 -15.5445 -3.9907 H 1 noname 0.0612 67 H5 16.7856 -14.2489 -1.8573 H 1 noname 0.0352 68 H6 16.8699 -15.8813 -2.3657 H 1 noname 0.0352 69 H7 15.6346 -13.7150 -5.7782 H 1 noname 0.0320 70 H8 16.7807 -15.0967 -5.6564 H 1 noname 0.0320 71 H9 18.2377 -13.3769 -6.0352 H 1 noname 0.0608 72 H10 10.9530 -10.6429 -5.6037 H 1 noname 0.0615 73 H11 12.4025 -10.0285 -4.8802 H 1 noname 0.0615 74 H12 12.7265 -13.4887 -0.4095 H 1 noname 0.0585 75 H13 20.2596 -15.3113 -5.3902 H 1 noname 0.0613 76 H14 22.0857 -15.6876 -3.0829 H 1 noname 0.0369 77 H15 18.8875 -14.2018 -1.1912 H 1 noname 0.0628 78 H16 10.6300 -14.3623 -4.5002 H 1 noname 0.2114 79 H17 16.8751 -11.5041 -4.0516 H 1 noname 0.0336 80 H18 18.2666 -11.2090 -5.1238 H 1 noname 0.0336 81 H19 21.6584 -17.3217 -4.9999 H 1 noname 0.0323 82 H20 13.1348 -13.6358 -5.4833 H 1 noname 0.0623 83 H21 21.1738 -14.4270 -1.3840 H 1 noname 0.0578 84 H22 10.5553 -13.9338 0.7991 H 1 noname 0.0277 85 H23 9.4962 -12.5073 0.6919 H 1 noname 0.0277 86 H24 11.1775 -12.3278 1.2481 H 1 noname 0.0277 87 H25 8.9426 -10.3696 -1.6772 H 1 noname 0.2110 88 H26 14.3805 -6.4121 -12.1276 H 1 noname 0.0659 89 H27 22.6226 -13.3512 -3.2634 H 1 noname 0.0237 90 H28 21.2060 -13.0664 -4.3029 H 1 noname 0.0237 91 H29 22.5410 -14.0929 -4.8794 H 1 noname 0.0237 92 H30 15.0430 -10.0754 -7.8166 H 1 noname 0.0658 93 H31 15.5202 -10.9567 -5.7705 H 1 noname 0.0577 94 H32 15.7711 -7.2028 -9.5128 H 1 noname 0.0633 95 H33 13.9272 -11.7349 -9.2695 H 1 noname 0.0373 96 H34 14.7200 -10.4396 -10.8915 H 1 noname 0.0923 97 H35 16.4058 -7.9661 -13.2308 H 1 noname 0.0629 98 H36 13.3728 -8.6373 -10.4991 H 1 noname 0.0346 99 H37 14.0907 -8.7331 -8.9009 H 1 noname 0.0346 100 H38 13.1617 -11.1635 -6.9157 H 1 noname 0.0619 101 H39 20.7343 -19.0864 -3.5233 H 1 noname 0.0234 102 H40 19.4507 -17.9722 -2.9949 H 1 noname 0.0234 103 H41 19.9430 -18.8787 -5.8840 H 1 noname 0.0234 104 H42 18.6594 -17.7645 -5.3557 H 1 noname 0.0234 105 H43 21.1499 -17.6273 -2.5923 H 1 noname 0.0234 106 H44 19.7948 -17.2717 -6.6348 H 1 noname 0.0234 107 H45 17.8791 -7.2517 -11.7047 H 1 noname 0.0923 108 H46 19.6413 -3.5480 -9.8434 H 1 noname 0.0519 109 H47 20.6354 -4.5248 -11.7539 H 1 noname 0.0622 110 H48 18.3089 -4.4711 -12.4884 H 1 noname 0.0345 111 H49 19.0188 -5.9333 -13.1020 H 1 noname 0.0345 112 H50 14.4366 -13.6983 -7.3655 H 1 noname 0.0579 113 H51 17.5078 -4.1592 -9.6501 H 1 noname 0.0618 114 H52 14.8185 -13.9704 -9.7211 H 1 noname 0.0237 115 H53 15.8391 -12.7113 -10.4569 H 1 noname 0.0237 116 H54 16.3643 -13.5212 -8.9614 H 1 noname 0.0237 117 H55 14.1320 -7.9625 -14.0828 H 1 noname 0.0258 118 H56 13.6694 -9.1179 -12.8103 H 1 noname 0.0258 119 H57 14.8858 -9.5740 -14.0271 H 1 noname 0.0258 120 H58 18.0491 -12.2456 -8.5159 H 1 noname 0.0277 121 H59 18.4350 -10.5191 -8.3193 H 1 noname 0.0277 122 H60 18.6883 -11.6474 -6.9661 H 1 noname 0.0277 123 H61 20.5563 -6.1480 -8.8565 H 1 noname 0.1223 124 H62 18.5376 -4.2625 -7.3412 H 1 noname 0.0257 125 H63 17.1962 -5.4249 -7.4754 H 1 noname 0.0257 126 H64 18.8798 -5.9921 -7.5850 H 1 noname 0.0257 127 H65 14.1520 -4.0922 -9.3184 H 1 noname 0.0529 128 H66 15.0140 -4.6649 -10.7666 H 1 noname 0.0529 129 H67 15.7061 -4.9436 -9.1506 H 1 noname 0.0529 130 H68 22.6499 -5.0468 -8.5566 H 1 noname 0.0391 131 H69 21.9446 -3.5925 -9.3023 H 1 noname 0.0391 132 H70 22.1528 -5.0748 -10.2655 H 1 noname 0.0391 133 H71 21.5376 -7.8477 -12.3122 H 1 noname 0.0529 134 H72 20.0506 -7.1130 -12.9583 H 1 noname 0.0529 135 H73 21.5732 -6.1909 -12.9620 H 1 noname 0.0529 @BOND 1 1 16 1 2 1 25 1 3 2 20 1 4 2 24 1 5 20 3 1 6 3 28 1 7 4 21 1 8 4 29 1 9 15 5 1 10 5 78 1 11 18 6 1 12 6 87 1 13 7 29 2 14 39 8 1 15 43 8 1 16 37 9 1 17 50 9 1 18 10 43 1 19 10 44 1 20 11 50 1 21 11 55 1 22 41 12 1 23 12 60 1 24 52 13 1 25 13 62 1 26 51 14 1 27 14 61 1 28 14 123 1 29 15 16 1 30 15 17 1 31 15 19 1 32 16 18 1 33 16 63 1 34 17 26 1 35 17 29 1 36 17 64 1 37 18 27 1 38 18 65 1 39 19 25 1 40 19 34 2 41 20 22 1 42 20 31 1 43 21 22 1 44 21 23 1 45 21 66 1 46 22 67 1 47 22 68 1 48 23 24 1 49 23 69 1 50 23 70 1 51 24 32 1 52 24 71 1 53 25 72 1 54 25 73 1 55 26 27 2 56 26 74 1 57 27 36 1 58 28 30 1 59 28 33 1 60 28 75 1 61 30 35 1 62 30 38 1 63 30 76 1 64 31 35 2 65 31 77 1 66 32 40 1 67 32 79 1 68 32 80 1 69 33 48 1 70 33 49 1 71 33 81 1 72 34 47 1 73 34 82 1 74 35 83 1 75 36 84 1 76 36 85 1 77 36 86 1 78 37 41 1 79 37 44 1 80 37 88 1 81 38 89 1 82 38 90 1 83 38 91 1 84 39 42 1 85 39 46 1 86 39 92 1 87 40 46 2 88 40 93 1 89 41 45 1 90 41 94 1 91 42 54 1 92 42 56 1 93 42 95 1 94 43 45 1 95 43 96 1 96 44 57 1 97 44 97 1 98 45 98 1 99 45 99 1 100 46 58 1 101 47 54 2 102 47 100 1 103 48 103 1 104 48 104 1 105 48 106 1 106 49 101 1 107 49 102 1 108 49 105 1 109 50 53 1 110 50 107 1 111 51 52 1 112 51 55 1 113 51 108 1 114 52 53 1 115 52 109 1 116 53 110 1 117 53 111 1 118 54 112 1 119 55 59 1 120 55 113 1 121 56 114 1 122 56 115 1 123 56 116 1 124 57 117 1 125 57 118 1 126 57 119 1 127 58 120 1 128 58 121 1 129 58 122 1 130 59 124 1 131 59 125 1 132 59 126 1 133 60 127 1 134 60 128 1 135 60 129 1 136 61 130 1 137 61 131 1 138 61 132 1 139 62 133 1 140 62 134 1 141 62 135 1 @SUBSTRUCTURE 1 noname 1