@MOLECULE 73416122 182 182 1 SMALL USER_CHARGES @ATOM 1 O1 30.1313 4.5349 -9.5649 O.2 1 noname -0.2900 2 O2 28.7627 8.1406 -8.9221 O.2 1 noname -0.2900 3 O3 31.0615 6.7874 -13.5853 O.2 1 noname -0.2900 4 O4 24.3702 6.8731 -8.7482 O.2 1 noname -0.2900 5 O5 26.5738 6.5841 -11.7232 O.2 1 noname -0.2900 6 O6 26.6772 9.3290 -5.3046 O.3 1 noname -0.3911 7 O7 23.6152 8.2294 -4.2674 O.2 1 noname -0.2899 8 O8 27.7204 11.0110 -14.3670 O.2 1 noname -0.2900 9 O9 25.2431 12.1131 -7.6842 O.2 1 noname -0.2900 10 O10 25.5253 15.2847 -16.2229 O.3 1 noname -0.3911 11 O11 24.7557 14.1118 -12.2204 O.2 1 noname -0.2892 12 O12 24.9839 11.4105 -16.5621 O.2 1 noname -0.2899 13 O13 26.2214 12.6067 -20.4778 O.2 1 noname -0.2961 14 N1 31.0411 6.5478 -9.0288 N.3 1 noname -0.0664 15 N2 30.7719 5.0464 -12.1358 N.3 1 noname -0.0664 16 N3 27.8115 6.4740 -7.6302 N.3 1 noname -0.0663 17 N4 28.4064 7.2552 -12.8451 N.3 1 noname -0.0663 18 N5 24.8230 6.4817 -6.6004 N.3 1 noname -0.0663 19 N6 27.0074 9.6985 -12.8344 N.3 1 noname -0.0663 20 N7 23.8875 9.2037 -6.3286 N.3 1 noname -0.0647 21 N8 25.0958 10.0204 -8.5452 N.3 1 noname -0.0739 22 N9 26.5973 12.8656 -11.9535 N.3 1 noname -0.0656 23 N10 26.3580 4.4639 -14.2684 N.3 1 noname -0.3303 24 N11 26.7285 2.4197 -8.8108 N.3 1 noname -0.3303 25 N12 25.3717 12.8222 -14.9930 N.3 1 noname -0.0647 26 N13 26.6433 12.8173 -18.3238 N.3 1 noname -0.0721 27 N14 22.1227 3.4165 -4.8649 N.3 1 noname -0.3303 28 N15 30.0262 12.6596 -9.1689 N.3 1 noname -0.3303 29 N16 30.4513 14.5061 -16.9110 N.3 1 noname -0.3303 30 C1 31.7065 5.3606 -11.1046 C.3 1 noname 0.0880 31 C2 30.2792 6.7750 -7.8253 C.3 1 noname 0.0880 32 C3 32.7915 4.2626 -10.9316 C.3 1 noname -0.0265 33 C4 30.9888 7.8512 -6.9538 C.3 1 noname -0.0265 34 C5 33.7931 4.0942 -12.1150 C.3 1 noname -0.0451 35 C6 32.3911 7.4392 -6.4084 C.3 1 noname -0.0451 36 C7 30.9129 5.4708 -9.8561 C.2 1 noname 0.0493 37 C8 28.8945 7.1820 -8.1269 C.2 1 noname 0.0493 38 C9 28.8473 5.9579 -13.2623 C.3 1 noname 0.0890 39 C10 26.6121 6.2446 -8.3935 C.3 1 noname 0.0890 40 C11 30.3134 5.9296 -13.0540 C.2 1 noname 0.0493 41 C12 34.7769 2.9350 -11.7888 C.3 1 noname -0.0627 42 C13 34.6045 5.3985 -12.3497 C.3 1 noname -0.0627 43 C14 32.9794 8.6203 -5.5760 C.3 1 noname -0.0627 44 C15 32.3176 6.1148 -5.5501 C.3 1 noname -0.0627 45 C16 28.4294 5.6913 -14.7145 C.3 1 noname -0.0164 46 C17 27.0640 8.9445 -11.6290 C.3 1 noname 0.0890 47 C18 26.6690 4.8416 -9.0407 C.3 1 noname -0.0164 48 C19 25.7311 9.1336 -10.8168 C.3 1 noname -0.0157 49 C20 25.2366 6.5683 -7.8914 C.2 1 noname 0.0493 50 C21 27.3289 7.5311 -12.0597 C.2 1 noname 0.0493 51 C22 23.4951 6.8130 -6.1310 C.3 1 noname 0.0890 52 C23 26.9206 5.5942 -15.0087 C.3 1 noname -0.0057 53 C24 25.5748 10.3526 -9.8539 C.3 1 noname 0.0047 54 C25 26.6423 3.6664 -8.0459 C.3 1 noname -0.0057 55 C26 24.5936 10.4443 -6.1127 C.3 1 noname 0.1135 56 C27 28.4392 5.9729 -19.0664 C.3 1 noname -0.0445 57 C28 27.8058 12.1430 -12.3100 C.3 1 noname 0.0890 58 C29 22.9505 5.7154 -5.1671 C.3 1 noname -0.0164 59 C30 28.6769 7.5108 -19.0396 C.3 1 noname -0.0507 60 C31 23.6572 8.1431 -5.5102 C.2 1 noname 0.0500 61 C32 27.3787 8.3025 -19.2130 C.3 1 noname -0.0526 62 C33 27.4940 10.9329 -13.1463 C.2 1 noname 0.0493 63 C34 25.8157 10.4507 -5.1057 C.3 1 noname 0.0755 64 C35 25.0052 10.8861 -7.4872 C.2 1 noname 0.0473 65 C36 27.6760 9.8032 -19.1882 C.3 1 noname -0.0450 66 C37 28.7555 11.8671 -11.1019 C.3 1 noname -0.0164 67 C38 29.7884 5.2122 -18.8613 C.3 1 noname -0.0535 68 C39 25.9681 13.8570 -14.2266 C.3 1 noname 0.1135 69 C40 22.6045 4.3787 -5.8645 C.3 1 noname -0.0057 70 C41 27.8247 5.5256 -20.4243 C.3 1 noname -0.0625 71 C42 26.3362 10.5372 -19.4035 C.3 1 noname 0.0212 72 C43 27.0732 12.4819 -16.9881 C.3 1 noname 0.0889 73 C44 25.7606 13.6054 -12.7710 C.2 1 noname 0.0506 74 C45 25.5669 15.2573 -14.7975 C.3 1 noname 0.0755 75 C46 29.2603 13.1178 -10.3414 C.3 1 noname -0.0057 76 C47 25.4942 10.5400 -3.5870 C.3 1 noname -0.0369 77 C48 30.4880 5.5516 -17.5338 C.3 1 noname -0.0651 78 C49 25.8050 12.2691 -16.1726 C.2 1 noname 0.0500 79 C50 26.4216 12.0102 -19.4038 C.2 1 noname 0.0405 80 C51 28.2448 13.4854 -16.6149 C.3 1 noname -0.0164 81 C52 26.5382 16.3765 -14.3297 C.3 1 noname -0.0369 82 C53 29.5786 13.4115 -17.3900 C.3 1 noname -0.0057 83 H1 32.1715 6.3325 -11.2801 H 1 noname 0.0566 84 H2 30.1888 5.8361 -7.2823 H 1 noname 0.0566 85 H3 32.2963 3.3027 -10.7501 H 1 noname 0.0290 86 H4 33.3724 4.5074 -10.0349 H 1 noname 0.0290 87 H5 30.3438 8.0799 -6.0960 H 1 noname 0.0290 88 H6 31.0888 8.7690 -7.5568 H 1 noname 0.0290 89 H7 33.2464 3.8366 -13.0337 H 1 noname 0.0298 90 H8 33.0712 7.2772 -7.2489 H 1 noname 0.0298 91 H9 31.6960 7.2218 -9.2792 H 1 noname 0.1318 92 H10 30.2980 4.2040 -12.0510 H 1 noname 0.1318 93 H11 28.3968 5.1649 -12.6613 H 1 noname 0.0566 94 H12 26.7554 6.8668 -9.2533 H 1 noname 0.0566 95 H13 35.3172 5.2703 -13.1637 H 1 noname 0.0233 96 H14 33.9563 6.2255 -12.6324 H 1 noname 0.0233 97 H15 35.1434 5.6710 -11.4359 H 1 noname 0.0233 98 H16 35.4904 2.7947 -12.6028 H 1 noname 0.0233 99 H17 34.2356 1.9985 -11.6417 H 1 noname 0.0233 100 H18 35.3358 3.1569 -10.8746 H 1 noname 0.0233 101 H19 33.3362 5.9877 -5.1025 H 1 noname 0.0233 102 H20 31.6892 6.3918 -4.6659 H 1 noname 0.0233 103 H21 31.9391 5.1426 -6.1265 H 1 noname 0.0233 104 H22 33.9755 8.3703 -5.1983 H 1 noname 0.0233 105 H23 32.3326 8.8398 -4.7190 H 1 noname 0.0233 106 H24 33.0669 9.5323 -6.1803 H 1 noname 0.0233 107 H25 27.9305 5.9604 -6.8150 H 1 noname 0.1318 108 H26 28.8252 6.5134 -15.3112 H 1 noname 0.0300 109 H27 28.8612 4.7236 -14.9833 H 1 noname 0.0300 110 H28 27.9362 9.2145 -11.0401 H 1 noname 0.0566 111 H29 25.8418 4.7394 -9.7507 H 1 noname 0.0300 112 H30 27.5931 4.7795 -9.6226 H 1 noname 0.0300 113 H31 28.9281 8.0122 -13.1579 H 1 noname 0.1318 114 H32 24.8834 9.0737 -11.4949 H 1 noname 0.0301 115 H33 25.6138 8.2769 -10.2048 H 1 noname 0.0301 116 H34 22.7595 6.9248 -6.9360 H 1 noname 0.0566 117 H35 26.4307 6.5337 -14.7496 H 1 noname 0.0426 118 H36 26.7638 5.4156 -16.0741 H 1 noname 0.0426 119 H37 25.4708 6.1925 -5.9430 H 1 noname 0.1318 120 H38 24.9834 11.1274 -10.3525 H 1 noname 0.0433 121 H39 26.5362 10.7282 -9.5803 H 1 noname 0.0433 122 H40 26.6172 9.2150 -13.5797 H 1 noname 0.1318 123 H41 25.7254 3.6881 -7.4541 H 1 noname 0.0426 124 H42 27.5002 3.7287 -7.3757 H 1 noname 0.0426 125 H43 27.7391 5.7038 -18.2618 H 1 noname 0.0300 126 H44 23.8563 11.1739 -5.7760 H 1 noname 0.0593 127 H45 28.4097 12.8119 -12.9227 H 1 noname 0.0566 128 H46 22.0336 6.0867 -4.6884 H 1 noname 0.0300 129 H47 23.6966 5.5189 -4.3868 H 1 noname 0.0300 130 H48 29.0503 7.8496 -18.0699 H 1 noname 0.0269 131 H49 29.4142 7.7788 -19.8065 H 1 noname 0.0269 132 H50 26.6805 8.0039 -18.4153 H 1 noname 0.0267 133 H51 26.9352 8.1119 -20.1857 H 1 noname 0.0267 134 H52 23.5429 9.0844 -7.2316 H 1 noname 0.1319 135 H53 24.9103 9.0846 -8.3822 H 1 noname 0.1310 136 H54 26.4077 11.3522 -5.3045 H 1 noname 0.0619 137 H55 28.1562 10.0086 -18.2363 H 1 noname 0.0271 138 H56 28.3817 10.0470 -19.9901 H 1 noname 0.0271 139 H57 28.2607 11.3098 -10.3458 H 1 noname 0.0300 140 H58 29.5966 11.2437 -11.4239 H 1 noname 0.0300 141 H59 29.5880 4.1312 -18.8638 H 1 noname 0.0266 142 H60 30.4869 5.4499 -19.6629 H 1 noname 0.0266 143 H61 27.0243 13.7880 -14.3038 H 1 noname 0.0593 144 H62 26.3395 12.8345 -11.0235 H 1 noname 0.1318 145 H63 21.8375 4.5270 -6.6296 H 1 noname 0.0426 146 H64 23.4896 3.9614 -6.3425 H 1 noname 0.0426 147 H65 27.6610 4.4486 -20.4389 H 1 noname 0.0233 148 H66 26.8433 5.9644 -20.6039 H 1 noname 0.0233 149 H67 28.5004 5.8215 -21.2361 H 1 noname 0.0233 150 H68 25.6153 10.2090 -18.6574 H 1 noname 0.0361 151 H69 25.9432 10.2116 -20.3736 H 1 noname 0.0361 152 H70 27.5173 11.5013 -16.9428 H 1 noname 0.0566 153 H71 25.3526 4.4659 -14.4264 H 1 noname 0.1184 154 H72 26.5033 4.6738 -13.2811 H 1 noname 0.1184 155 H73 24.5406 15.5013 -14.4847 H 1 noname 0.0619 156 H74 26.6738 1.6497 -8.1471 H 1 noname 0.1184 157 H75 25.8944 2.3675 -9.3987 H 1 noname 0.1184 158 H76 28.4257 13.7536 -10.0079 H 1 noname 0.0426 159 H77 29.9083 13.6825 -11.0035 H 1 noname 0.0426 160 H78 24.5279 12.4821 -14.6459 H 1 noname 0.1319 161 H79 24.8313 11.3763 -3.3666 H 1 noname 0.0257 162 H80 25.0583 9.6430 -3.1765 H 1 noname 0.0257 163 H81 26.4119 10.6608 -3.0138 H 1 noname 0.0257 164 H82 31.3993 4.9792 -17.3549 H 1 noname 0.0230 165 H83 29.7648 5.2241 -16.8212 H 1 noname 0.0230 166 H84 30.7183 6.6183 -17.3847 H 1 noname 0.0230 167 H85 27.8788 14.5113 -16.7966 H 1 noname 0.0300 168 H86 28.5746 13.3027 -15.5873 H 1 noname 0.0300 169 H87 26.4881 13.7536 -18.4839 H 1 noname 0.1318 170 H88 21.8663 2.5566 -5.3515 H 1 noname 0.1184 171 H89 21.2612 3.7968 -4.4690 H 1 noname 0.1184 172 H90 26.5123 16.4564 -13.2410 H 1 noname 0.0257 173 H91 26.2338 17.3322 -14.7555 H 1 noname 0.0257 174 H92 27.5675 16.1777 -14.6380 H 1 noname 0.0257 175 H93 27.0394 9.4305 -6.2077 H 1 noname 0.2105 176 H94 29.4057 13.5627 -18.4656 H 1 noname 0.0426 177 H95 30.0974 12.4556 -17.2122 H 1 noname 0.0426 178 H96 30.3657 13.4894 -8.6843 H 1 noname 0.1184 179 H97 29.3792 12.1894 -8.5299 H 1 noname 0.1184 180 H98 26.4496 15.2776 -16.4954 H 1 noname 0.2105 181 H99 31.3416 14.4759 -17.4119 H 1 noname 0.1184 182 H100 29.9950 15.4046 -17.0810 H 1 noname 0.1184 @BOND 1 1 36 2 2 2 37 2 3 3 40 2 4 4 49 2 5 5 50 2 6 63 6 1 7 6 175 1 8 7 60 2 9 8 62 2 10 9 64 2 11 74 10 1 12 10 180 1 13 11 73 2 14 12 78 2 15 13 79 2 16 14 31 1 17 14 36 1 18 14 91 1 19 15 30 1 20 15 40 1 21 15 92 1 22 16 37 1 23 16 39 1 24 16 107 1 25 17 38 1 26 17 50 1 27 17 113 1 28 18 49 1 29 18 51 1 30 18 119 1 31 46 19 1 32 19 62 1 33 19 122 1 34 20 55 1 35 20 60 1 36 20 134 1 37 21 53 1 38 21 64 1 39 21 135 1 40 57 22 1 41 22 73 1 42 22 144 1 43 23 52 1 44 23 153 1 45 23 154 1 46 24 54 1 47 24 156 1 48 24 157 1 49 68 25 1 50 25 78 1 51 25 160 1 52 72 26 1 53 26 79 1 54 26 169 1 55 27 69 1 56 27 170 1 57 27 171 1 58 28 75 1 59 28 178 1 60 28 179 1 61 29 82 1 62 29 181 1 63 29 182 1 64 30 32 1 65 30 36 1 66 30 83 1 67 31 33 1 68 31 37 1 69 31 84 1 70 32 34 1 71 32 85 1 72 32 86 1 73 33 35 1 74 33 87 1 75 33 88 1 76 34 41 1 77 34 42 1 78 34 89 1 79 35 43 1 80 35 44 1 81 35 90 1 82 38 40 1 83 38 45 1 84 38 93 1 85 39 47 1 86 39 49 1 87 39 94 1 88 41 98 1 89 41 99 1 90 41 100 1 91 42 95 1 92 42 96 1 93 42 97 1 94 43 104 1 95 43 105 1 96 43 106 1 97 44 101 1 98 44 102 1 99 44 103 1 100 45 52 1 101 45 108 1 102 45 109 1 103 46 48 1 104 46 50 1 105 46 110 1 106 47 54 1 107 47 111 1 108 47 112 1 109 48 53 1 110 48 114 1 111 48 115 1 112 51 58 1 113 51 60 1 114 51 116 1 115 52 117 1 116 52 118 1 117 53 120 1 118 53 121 1 119 54 123 1 120 54 124 1 121 55 63 1 122 55 64 1 123 55 126 1 124 56 59 1 125 56 67 1 126 56 70 1 127 56 125 1 128 57 62 1 129 57 66 1 130 57 127 1 131 58 69 1 132 58 128 1 133 58 129 1 134 59 61 1 135 59 130 1 136 59 131 1 137 61 65 1 138 61 132 1 139 61 133 1 140 63 76 1 141 63 136 1 142 65 71 1 143 65 137 1 144 65 138 1 145 66 75 1 146 66 139 1 147 66 140 1 148 67 77 1 149 67 141 1 150 67 142 1 151 68 73 1 152 68 74 1 153 68 143 1 154 69 145 1 155 69 146 1 156 70 147 1 157 70 148 1 158 70 149 1 159 71 79 1 160 71 150 1 161 71 151 1 162 72 78 1 163 72 80 1 164 72 152 1 165 74 81 1 166 74 155 1 167 75 158 1 168 75 159 1 169 76 161 1 170 76 162 1 171 76 163 1 172 77 164 1 173 77 165 1 174 77 166 1 175 80 82 1 176 80 167 1 177 80 168 1 178 81 172 1 179 81 173 1 180 81 174 1 181 82 176 1 182 82 177 1 @SUBSTRUCTURE 1 noname 1