{PCM anthracene NA 124 FL EINT4 UV1 PIPL1 ATOMTYPES 1 SSNAME ANTHRACENE SSNAME A-D-GLUCOPYRANOSE SSNAME a-D-Glucopyranose AT 1 2 -3.3909 -0.9375 -0.8136 B 2 2 6 1 41 1 S 1 P C -0.0650862 AT 2 2 -2.7979 -1.4607 0.3152 B 1 2 3 1 17 1 S 1 P C 0.0440257 AT 3 2 -3.0503 -0.8541 1.6017 B 2 1 4 2 18 1 S 1 P C 0.0433511 AT 4 2 -3.8429 0.2673 1.6974 B 3 2 5 1 42 1 S 1 P C -0.0657089 AT 5 2 -4.4076 0.8833 0.5149 B 4 1 6 2 7 1 S 1 P C -0.0200225 AT 6 2 -4.1804 0.2768 -0.7546 B 1 1 5 2 8 1 S 1 P C -0.0181085 AT 7 3 -5.1836 2.0699 0.5990 B 5 1 10 1 15 2 S 1 P C 0.409396 AT 8 3 -4.7321 0.8614 -1.9289 B 6 1 9 1 16 2 S 1 P C 0.409793 AT 9 2 -5.4906 2.0635 -1.8520 B 8 1 10 2 11 1 S 1 P C -0.0150461 AT 10 2 -5.7152 2.6663 -0.5755 B 7 1 9 2 12 1 S 1 P C -0.0293813 AT 11 2 -6.0415 2.6972 -3.0379 B 9 1 13 2 19 1 S 1 P C -0.0315657 AT 12 2 -6.4836 3.8862 -0.4938 B 10 1 14 2 45 1 S 1 P C -0.0136297 AT 13 2 -6.7647 3.8620 -2.9103 B 11 2 14 1 46 1 S 1 P C -0.00749254 AT 14 2 -6.9891 4.4628 -1.6296 B 12 2 13 1 47 1 S 1 P C -0.0394656 AT 15 7 -5.3913 2.5742 1.6797 B 7 2 69 1 70 1 S 1 C -0.294834 AT 16 7 -4.5391 0.3106 -2.9889 B 8 2 71 1 72 1 S 1 C -0.294834 AT 17 1 -1.9333 -2.6991 0.2062 B 2 1 22 1 32 1 48 1 S 1 C 0.16895 AT 18 1 -2.4350 -1.4445 2.8480 B 3 1 21 1 49 1 50 1 S 1 C 0.0420842 AT 19 6 -5.8216 2.1208 -4.2557 B 11 1 20 1 73 1 S 1 C 0.0131343 AT 20 1 -6.3007 2.6075 -5.4896 B 19 1 51 1 52 1 53 1 S 1 C 0.126866 AT 21 1 -1.0630 -2.0468 2.5299 B 18 1 22 1 36 1 37 1 S 1 C 0.168615 AT 22 1 -1.2277 -3.1636 1.4939 B 17 1 21 1 54 1 55 1 S 1 AT 23 1 -0.0219 -1.7649 -0.9485 B 24 1 28 1 32 1 56 1 S 1 C 0.253731 AT 24 1 0.2780 -1.3931 -2.4073 B 23 1 25 1 57 1 58 1 S 1 AT 25 1 0.8125 -2.6114 -3.1629 B 24 1 26 1 29 1 59 1 S 1 C 0.00583333 AT 26 1 2.0140 -3.1941 -2.4094 B 25 1 27 1 33 1 60 1 S 1 C 0.126866 AT 27 1 1.6672 -3.4264 -0.9309 B 26 1 28 1 30 1 61 1 S 1 C 0.126866 AT 28 6 1.1602 -2.2444 -0.3255 B 23 1 27 1 74 1 75 1 S 1 C 0.0262686 AT 29 8 1.1533 -2.2590 -4.5225 B 25 1 31 1 34 1 76 1 S 1 C -0.110316 AT 30 1 2.8640 -3.9119 -0.1021 B 27 1 62 1 63 1 64 1 S 1 AT 31 23 0.3195 -2.0697 -5.0687 B 29 1 S 1 H C 0.157241 AT 32 6 -1.0730 -2.7159 -0.9237 B 17 1 23 1 77 1 78 1 S 1 C 0.0262686 AT 33 6 3.1315 -2.3410 -2.5406 B 26 1 35 1 79 1 80 1 S 1 C -0.136675 AT 34 23 1.6313 -3.0217 -4.9910 B 29 1 S 1 H C 0.157241 AT 35 21 3.1348 -1.6727 -1.8460 B 33 1 S 1 H C 0.289809 AT 36 3 -0.3742 -2.5149 3.8073 B 21 1 38 2 39 1 S 1 C 0.316335 AT 37 6 -0.3070 -1.0098 1.9435 B 21 1 43 1 81 1 82 1 S 1 C -0.136675 AT 38 7 0.4864 -1.8392 4.3283 B 36 2 83 1 84 1 S 1 C -0.294834 AT 39 1 -0.7717 -3.8358 4.4369 B 36 1 40 1 65 1 66 1 S 1 C 0.168615 AT 40 6 -0.2101 -3.9815 5.7226 B 39 1 44 1 85 1 86 1 S 1 C -0.136675 AT 41 6 -3.2296 -1.5791 -2.0008 B 1 1 67 1 87 1 S 1 C -0.0760494 AT 42 6 -4.0895 0.8004 2.9233 B 4 1 68 1 88 1 S 1 C -0.0760494 AT 43 21 -0.1265 -0.3236 2.5966 B 37 1 S 1 H C 0.289809 AT 44 21 0.6292 -3.5434 5.7295 B 40 1 S 1 H C 0.289809 AT 45 5 -6.6652 4.3670 0.4811 B 12 1 S 1 C 0.0381471 AT 46 5 -7.1838 4.3656 -3.7928 B 13 1 S 1 C 0.0381471 AT 47 5 -7.5658 5.3976 -1.5580 B 14 1 S 1 C 0.0381471 AT 48 5 -2.6602 -3.5061 -0.0542 B 17 1 S 1 AT 49 5 -3.1299 -2.2167 3.2515 B 18 1 S 1 AT 50 5 -2.2972 -0.6689 3.6369 B 18 1 S 1 AT 51 5 -5.9517 1.9033 -6.2780 B 20 1 S 1 AT 52 5 -7.4145 2.6200 -5.4717 B 20 1 S 1 AT 53 5 -5.8691 3.6169 -5.6786 B 20 1 S 1 AT 54 5 -1.8521 -3.9626 1.9590 B 22 1 S 1 AT 55 5 -0.2480 -3.6452 1.2744 B 22 1 S 1 AT 56 5 -0.3369 -0.8389 -0.4163 B 23 1 S 1 AT 57 5 1.0338 -0.5733 -2.4355 B 24 1 S 1 AT 58 5 -0.6443 -1.0055 -2.9019 B 24 1 S 1 AT 59 5 0.0145 -3.3905 -3.2169 B 25 1 S 1 AT 60 5 2.3228 -4.1567 -2.8830 B 26 1 S 1 AT 61 5 0.8772 -4.2127 -0.8596 B 27 1 S 1 AT 62 5 3.6966 -3.1737 -0.1002 B 30 1 S 1 AT 63 5 2.5673 -4.0820 0.9588 B 30 1 S 1 AT 64 5 3.2635 -4.8718 -0.5025 B 30 1 S 1 AT 65 5 -0.3883 -4.6808 3.8209 B 39 1 S 1 AT 66 5 -1.8761 -3.9079 4.5566 B 39 1 S 1 AT 67 28 -3.6553 -1.0832 -2.7256 B 41 1 S 1 H C 0.216049 AT 68 28 -4.6331 1.6074 2.8496 B 42 1 S 1 H C 0.216049 AT 69 20 -5.1635 2.3179 2.1793 B 15 1 S 1 C -0.0525 AT 70 20 -5.7179 3.0753 1.7222 B 15 1 S 1 C -0.0525 AT 71 20 -4.2144 -0.2012 -3.0066 B 16 1 S 1 C -0.0525 AT 72 20 -4.7624 0.5402 -3.4943 B 16 1 S 1 C -0.0525 AT 73 20 -5.5018 1.6230 -4.3340 B 19 1 S 1 C -0.14 AT 74 20 0.9568 -2.4581 0.1977 B 28 1 S 1 C -0.14 AT 75 20 1.5904 -1.8273 -0.4209 B 28 1 S 1 C -0.14 AT 76 20 1.5034 -1.7730 -4.5298 B 29 1 S 1 C -0.21 AT 77 20 -0.7879 -3.2374 -0.8457 B 32 1 S 1 C -0.14 AT 78 20 -1.4312 -2.5318 -1.3654 B 32 1 S 1 C -0.14 AT 79 20 3.5996 -2.6813 -2.3824 B 33 1 S 1 C -0.14 AT 80 20 3.0330 -2.0080 -3.0288 B 33 1 S 1 C -0.14 AT 81 20 -0.6966 -0.7317 1.5842 B 37 1 S 1 C -0.14 AT 82 20 0.2800 -1.1880 1.8265 B 37 1 S 1 C -0.14 AT 83 20 0.6470 -1.3109 4.0841 B 38 1 S 1 C -0.0525 AT 84 20 0.7522 -2.0302 4.8314 B 38 1 S 1 C -0.0525 AT 85 20 -0.5348 -3.6255 6.0798 B 40 1 S 1 C -0.14 AT 86 20 -0.0484 -4.5564 5.7740 B 40 1 S 1 C -0.14 AT 87 20 -2.9422 -2.0977 -2.0828 B 41 1 S 1 C -0.14 AT 88 20 -3.8964 0.5794 3.4462 B 42 1 S 1 C -0.14 AT 89 1 3.1063 3.3087 2.0783 B 90 1 94 1 104 1 106 1 S 2 C 0.253731 AT 90 1 1.9290 2.7775 2.8987 B 89 1 91 1 95 1 107 1 S 2 C 0.126866 AT 91 1 1.9792 1.2528 3.0093 B 90 1 92 1 96 1 108 1 S 2 C 0.126866 AT 92 1 2.1171 0.6790 1.5987 B 91 1 93 1 97 1 109 1 S 2 C 0.126866 AT 93 1 3.3169 1.2894 0.8665 B 92 1 94 1 98 1 110 1 S 2 C 0.126866 AT 94 6 3.1738 2.6983 0.8022 B 89 1 93 1 111 1 112 1 S 2 C 0.0262686 AT 95 6 1.9807 3.3554 4.1863 B 90 1 100 1 113 1 114 1 S 2 C -0.136675 AT 96 6 0.7781 0.7796 3.5890 B 91 1 101 1 115 1 116 1 S 2 C -0.136675 AT 97 6 2.2982 -0.7204 1.6791 B 92 1 103 1 117 1 118 1 S 2 C -0.136675 AT 98 1 3.4090 0.7651 -0.5737 B 93 1 99 1 119 1 120 1 S 2 C 0.126866 AT 99 6 3.6295 -0.6276 -0.5466 B 98 1 102 1 121 1 122 1 S 2 C -0.136675 AT 100 21 2.8798 3.2986 4.4758 B 95 1 S 2 H C 0.289809 AT 101 21 1.0054 0.1449 4.2571 B 96 1 S 2 H C 0.289809 AT 102 21 3.0222 -0.9779 0.1145 B 99 1 S 2 H C 0.289809 AT 103 21 1.4292 -1.1278 1.6609 B 97 1 S 2 H C 0.289809 AT 104 6 4.3019 3.1338 2.8079 B 89 1 105 1 123 1 124 1 S 2 C -0.136675 AT 105 21 4.9634 3.6496 2.3788 B 104 1 S 2 H C 0.289809 AT 106 5 2.9944 4.4047 1.9019 B 89 1 S 2 AT 107 5 0.9635 3.0991 2.4401 B 90 1 S 2 AT 108 5 2.8288 0.9284 3.6565 B 91 1 S 2 AT 109 5 1.1917 0.8692 1.0044 B 92 1 S 2 AT 110 5 4.2709 1.0556 1.3977 B 93 1 S 2 AT 111 20 2.6248 2.7702 0.5705 B 94 1 S 2 C -0.14 AT 112 20 3.7107 2.8585 0.5889 B 94 1 S 2 C -0.14 AT 113 20 1.9157 3.9461 4.1054 B 95 1 S 2 C -0.14 AT 114 20 1.7102 2.9689 4.5559 B 95 1 S 2 C -0.14 AT 115 20 0.4868 0.4028 3.1731 B 96 1 S 2 C -0.14 AT 116 20 0.5610 1.2295 3.9162 B 96 1 S 2 C -0.14 AT 117 20 2.5355 -0.8609 1.1145 B 97 1 S 2 C -0.14 AT 118 20 2.4891 -0.8428 2.2332 B 97 1 S 2 C -0.14 AT 119 5 4.2654 1.2172 -1.1253 B 98 1 S 2 AT 120 5 2.4670 0.9435 -1.1413 B 98 1 S 2 AT 121 20 3.4138 -0.9216 -1.0597 B 99 1 S 2 C -0.14 AT 122 20 4.1525 -0.6874 -0.2624 B 99 1 S 2 C -0.14 AT 123 20 4.4897 2.5782 2.6820 B 104 1 S 2 C -0.14 AT 124 20 4.2155 3.4142 3.3348 B 104 1 S 2 C -0.14 }