@MOLECULE 121231434 136 138 1 SMALL USER_CHARGES @ATOM 1 O1 -10.1480 5.3949 14.0839 O.3 1 noname -0.3363 2 O2 -9.0215 6.1673 15.9603 O.3 1 noname -0.3627 3 O3 -11.8339 8.4124 12.8534 O.3 1 noname -0.3782 4 O4 -7.6493 4.9170 12.7717 O.3 1 noname -0.3759 5 O5 -9.1853 3.3071 14.9905 O.2 1 noname -0.2831 6 O6 -5.7752 2.3928 16.9747 O.3 1 noname -0.1988 7 O7 -8.6448 0.1910 16.5152 O.2 1 noname -0.2799 8 O8 -11.4963 2.3791 14.2945 O.2 1 noname -0.2734 9 O9 -12.0941 0.6174 17.1245 O.3 1 noname -0.3099 10 O10 -3.5229 2.8193 16.7974 O.2 1 noname -0.2484 11 O11 -11.6852 2.8880 19.4369 O.2 1 noname -0.2891 12 O12 -4.1087 3.9022 21.9339 O.2 1 noname -0.2899 13 O13 -7.1915 0.8503 19.6604 O.2 1 noname -0.2912 14 N1 -7.1106 2.5666 14.4574 N.3 1 noname -0.0583 15 N2 -9.3222 0.0894 14.4077 N.3 1 noname -0.0500 16 N3 -8.7184 -0.8158 13.5402 N.3 1 noname -0.2007 17 N4 -11.6607 1.6409 16.4368 N.3 1 noname 0.0283 18 N5 -3.8842 3.0705 19.8466 N.3 1 noname -0.0607 19 N6 -9.4801 2.6854 18.8018 N.3 1 noname -0.0607 20 N7 -6.7452 2.3523 21.3067 N.3 1 noname -0.0694 21 C1 -8.9209 6.0107 14.5428 C.3 1 noname 0.2039 22 C2 -8.7823 7.4464 13.9199 C.3 1 noname 0.0073 23 C3 -11.3175 6.1452 13.6753 C.3 1 noname 0.1080 24 C4 -10.9977 7.2510 12.5857 C.3 1 noname 0.0876 25 C5 -9.4631 7.5450 12.5349 C.3 1 noname -0.0186 26 C6 -7.7363 5.0074 14.1896 C.3 1 noname 0.1886 27 C7 -12.3102 5.1205 13.2321 C.2 1 noname -0.0577 28 C8 -8.0287 3.5823 14.5995 C.2 1 noname 0.0597 29 C9 -6.3338 5.5055 14.7027 C.3 1 noname -0.0220 30 C10 -14.6594 4.1079 13.4589 C.3 1 noname -0.0255 31 C11 -13.5293 4.9900 13.8196 C.2 1 noname -0.0680 32 C12 -15.8387 4.9682 12.8891 C.3 1 noname -0.0446 33 C13 -7.0817 1.2390 15.0407 C.3 1 noname 0.1165 34 C14 -15.4814 5.9672 11.7244 C.3 1 noname -0.0434 35 C15 -5.9214 1.1295 16.1824 C.3 1 noname 0.0938 36 C16 -11.8525 4.2889 12.1070 C.3 1 noname -0.0413 37 C17 -16.6452 6.9062 11.3325 C.3 1 noname -0.0481 38 C18 -17.3225 7.7592 12.4298 C.3 1 noname -0.0442 39 C19 -5.8037 -0.2432 17.0820 C.3 1 noname -0.0179 40 C20 -8.4127 0.5682 15.3419 C.2 1 noname 0.0738 41 C21 -15.0800 3.2198 14.6583 C.3 1 noname -0.0590 42 C22 -10.7938 0.1229 14.6066 C.3 1 noname 0.1082 43 C23 -15.0193 5.3247 10.4080 C.3 1 noname -0.0625 44 C24 -11.9922 9.3872 11.8007 C.3 1 noname 0.0361 45 C25 -11.5550 -0.3842 13.3417 C.3 1 noname -0.0258 46 C26 -10.9218 -1.6647 12.7420 C.3 1 noname -0.0372 47 C27 -16.3104 8.7999 12.9941 C.3 1 noname -0.0535 48 C28 -9.4745 -1.3002 12.3573 C.3 1 noname 0.0109 49 C29 -18.5396 8.4037 11.7519 C.3 1 noname -0.0625 50 C30 -5.8261 -1.5703 16.3110 C.3 1 noname -0.0602 51 C31 -4.5956 -0.3604 18.0240 C.3 1 noname -0.0602 52 C32 -11.3385 1.4378 15.1072 C.2 1 noname 0.0993 53 C33 -16.5572 9.4365 14.3804 C.3 1 noname -0.0651 54 C34 -4.5919 2.9524 17.4392 C.2 1 noname 0.1492 55 C35 -4.5329 3.7040 18.7211 C.3 1 noname 0.0918 56 C36 -11.5733 2.8984 17.1541 C.3 1 noname 0.1061 57 C37 -10.8590 2.8163 18.4946 C.2 1 noname 0.0520 58 C38 -4.4664 3.0413 21.0866 C.2 1 noname 0.0510 59 C39 -2.5230 2.6594 19.7836 C.3 1 noname -0.0051 60 C40 -5.3906 1.9501 21.5086 C.3 1 noname 0.0768 61 C41 -8.9551 2.3963 20.1412 C.3 1 noname 0.0794 62 C42 -8.5321 2.9565 17.8033 C.3 1 noname -0.0052 63 C43 -7.5710 1.8186 20.3643 C.2 1 noname 0.0470 64 H1 -9.2532 8.2050 14.5612 H 1 noname 0.0323 65 H2 -7.7356 7.7463 13.8047 H 1 noname 0.0323 66 H3 -11.6544 6.6582 14.5831 H 1 noname 0.0680 67 H4 -11.2377 6.8553 11.5953 H 1 noname 0.0633 68 H5 -8.9835 6.8057 11.8885 H 1 noname 0.0296 69 H6 -9.2594 8.5294 12.1075 H 1 noname 0.0296 70 H7 -6.3456 5.6873 15.7733 H 1 noname 0.0267 71 H8 -5.5537 4.7748 14.5008 H 1 noname 0.0267 72 H9 -6.0005 6.4230 14.2208 H 1 noname 0.0267 73 H10 -14.4067 3.3715 12.7066 H 1 noname 0.0343 74 H11 -13.7328 5.6197 14.5616 H 1 noname 0.0579 75 H12 -16.6685 4.3272 12.5819 H 1 noname 0.0275 76 H13 -16.2228 5.5423 13.7316 H 1 noname 0.0275 77 H14 -6.6922 0.6562 14.2073 H 1 noname 0.0595 78 H15 -9.8338 6.7058 16.1145 H 1 noname 0.2137 79 H16 -14.6531 6.6049 12.0152 H 1 noname 0.0300 80 H17 -6.3525 2.7892 13.8935 H 1 noname 0.1320 81 H18 -5.0194 1.1352 15.5715 H 1 noname 0.0634 82 H19 -12.5708 3.6212 11.6421 H 1 noname 0.0277 83 H20 -11.4015 4.9247 11.3452 H 1 noname 0.0277 84 H21 -11.0040 3.7104 12.4723 H 1 noname 0.0277 85 H22 -8.4972 4.5810 12.4132 H 1 noname 0.2117 86 H23 -17.4038 6.3391 10.7931 H 1 noname 0.0272 87 H24 -16.2495 7.5916 10.5829 H 1 noname 0.0272 88 H25 -17.7182 7.1028 13.2045 H 1 noname 0.0300 89 H26 -6.6925 -0.2573 17.7128 H 1 noname 0.0324 90 H27 -15.9131 2.5817 14.3634 H 1 noname 0.0236 91 H28 -15.3850 3.8540 15.4907 H 1 noname 0.0236 92 H29 -14.2375 2.5994 14.9639 H 1 noname 0.0236 93 H30 -11.0235 -0.6345 15.3543 H 1 noname 0.0585 94 H31 -14.8010 6.1057 9.6795 H 1 noname 0.0233 95 H32 -15.8079 4.6785 10.0225 H 1 noname 0.0233 96 H33 -14.1209 4.7341 10.5876 H 1 noname 0.0233 97 H34 -12.6402 10.1928 12.1460 H 1 noname 0.0529 98 H35 -12.4387 8.9104 10.9281 H 1 noname 0.0529 99 H36 -11.0172 9.7945 11.5331 H 1 noname 0.0529 100 H37 -12.5962 -0.5796 13.5982 H 1 noname 0.0289 101 H38 -11.4613 0.3955 12.5858 H 1 noname 0.0289 102 H39 -11.4725 -1.9580 11.8482 H 1 noname 0.0281 103 H40 -10.9592 -2.4537 13.4931 H 1 noname 0.0281 104 H41 -16.1487 9.5862 12.2568 H 1 noname 0.0266 105 H42 -15.3729 8.2573 13.1161 H 1 noname 0.0266 106 H43 -8.9772 -2.1768 11.9421 H 1 noname 0.0443 107 H44 -9.5283 -0.5047 11.6140 H 1 noname 0.0443 108 H45 -8.3686 -1.6155 14.0717 H 1 noname 0.1419 109 H46 -19.0702 9.0254 12.4730 H 1 noname 0.0233 110 H47 -19.2064 7.6235 11.3847 H 1 noname 0.0233 111 H48 -18.2065 9.0197 10.9167 H 1 noname 0.0233 112 H49 -5.7418 -2.3998 17.0131 H 1 noname 0.0234 113 H50 -6.7627 -1.6545 15.7598 H 1 noname 0.0234 114 H51 -4.9898 -1.5990 15.6126 H 1 noname 0.0234 115 H52 -4.6404 -1.3109 18.5557 H 1 noname 0.0234 116 H53 -4.6142 0.4591 18.7425 H 1 noname 0.0234 117 H54 -3.6752 -0.3126 17.4421 H 1 noname 0.0234 118 H55 -15.7521 10.1351 14.6080 H 1 noname 0.0230 119 H56 -17.5084 9.9687 14.3716 H 1 noname 0.0230 120 H57 -16.5853 8.6547 15.1394 H 1 noname 0.0230 121 H58 -5.5382 4.0128 19.0078 H 1 noname 0.0543 122 H59 -3.8679 4.5358 18.4890 H 1 noname 0.0543 123 H60 -12.5745 3.3038 17.3001 H 1 noname 0.0558 124 H61 -11.0404 3.5618 16.4729 H 1 noname 0.0558 125 H62 -13.0703 0.5666 17.0547 H 1 noname 0.2383 126 H63 -2.4698 1.6336 19.4188 H 1 noname 0.0399 127 H64 -2.0802 2.7148 20.7781 H 1 noname 0.0399 128 H65 -1.9764 3.3149 19.1055 H 1 noname 0.0399 129 H66 -5.1864 1.0540 20.9226 H 1 noname 0.0529 130 H67 -5.2653 1.8526 22.5870 H 1 noname 0.0529 131 H68 -9.6867 1.8128 20.7001 H 1 noname 0.0532 132 H69 -9.0330 3.3089 20.7322 H 1 noname 0.0532 133 H70 -7.9323 2.0650 17.6200 H 1 noname 0.0399 134 H71 -9.0438 3.2451 16.8852 H 1 noname 0.0399 135 H72 -7.8838 3.7699 18.1290 H 1 noname 0.0399 136 H73 -7.0726 3.0652 21.8714 H 1 noname 0.1315 @BOND 1 1 21 1 2 1 23 1 3 2 21 1 4 2 78 1 5 24 3 1 6 3 44 1 7 26 4 1 8 4 85 1 9 5 28 2 10 6 35 1 11 6 54 1 12 7 40 2 13 8 52 2 14 9 17 1 15 9 125 1 16 10 54 2 17 11 57 2 18 12 58 2 19 13 63 2 20 14 28 1 21 33 14 1 22 14 80 1 23 15 16 1 24 15 40 1 25 15 42 1 26 16 48 1 27 16 108 1 28 17 52 1 29 17 56 1 30 18 55 1 31 18 58 1 32 18 59 1 33 19 57 1 34 19 61 1 35 19 62 1 36 20 60 1 37 20 63 1 38 20 136 1 39 21 22 1 40 21 26 1 41 22 25 1 42 22 64 1 43 22 65 1 44 23 24 1 45 23 27 1 46 23 66 1 47 24 25 1 48 24 67 1 49 25 68 1 50 25 69 1 51 26 28 1 52 26 29 1 53 27 31 2 54 27 36 1 55 29 70 1 56 29 71 1 57 29 72 1 58 30 31 1 59 30 32 1 60 30 41 1 61 30 73 1 62 31 74 1 63 32 34 1 64 32 75 1 65 32 76 1 66 33 35 1 67 33 40 1 68 33 77 1 69 34 37 1 70 34 43 1 71 34 79 1 72 35 39 1 73 35 81 1 74 36 82 1 75 36 83 1 76 36 84 1 77 37 38 1 78 37 86 1 79 37 87 1 80 38 47 1 81 38 49 1 82 38 88 1 83 39 50 1 84 39 51 1 85 39 89 1 86 41 90 1 87 41 91 1 88 41 92 1 89 42 45 1 90 42 52 1 91 42 93 1 92 43 94 1 93 43 95 1 94 43 96 1 95 44 97 1 96 44 98 1 97 44 99 1 98 45 46 1 99 45 100 1 100 45 101 1 101 46 48 1 102 46 102 1 103 46 103 1 104 47 53 1 105 47 104 1 106 47 105 1 107 48 106 1 108 48 107 1 109 49 109 1 110 49 110 1 111 49 111 1 112 50 112 1 113 50 113 1 114 50 114 1 115 51 115 1 116 51 116 1 117 51 117 1 118 53 118 1 119 53 119 1 120 53 120 1 121 54 55 1 122 55 121 1 123 55 122 1 124 56 57 1 125 56 123 1 126 56 124 1 127 58 60 1 128 59 126 1 129 59 127 1 130 59 128 1 131 60 129 1 132 60 130 1 133 61 63 1 134 61 131 1 135 61 132 1 136 62 133 1 137 62 134 1 138 62 135 1 @SUBSTRUCTURE 1 noname 1