@MOLECULE 73415798 179 186 1 SMALL USER_CHARGES @ATOM 1 P1 6.4637 -3.1174 -1.9504 P 1 noname 0.0221 2 O1 5.5034 -7.1947 6.2598 O.2 1 noname -0.2983 3 O2 6.5826 -9.9563 4.8279 O.2 1 noname -0.2984 4 O3 9.2875 -5.2938 1.3369 O.2 1 noname -0.2968 5 O4 5.5129 -8.3492 12.7985 O.2 1 noname -0.2985 6 O5 12.2497 -9.9023 13.4389 O.2 1 noname -0.2982 7 O6 14.1345 -1.1507 7.2930 O.2 1 noname -0.2985 8 O7 17.6389 -10.7849 13.4761 O.2 1 noname -0.2985 9 O8 6.8780 -4.5044 -2.6379 O.3 1 noname -0.1502 10 O9 4.9778 -3.2256 -1.3751 O.3 1 noname -0.1472 11 O10 7.4278 -2.8163 -0.7284 O.3 1 noname -0.1633 12 O11 6.5859 -2.0321 -2.9287 O.2 1 noname -0.1947 13 O12 2.0700 -2.1937 -3.0175 O.3 1 noname -0.3483 14 O13 2.6176 -3.4430 -0.2437 O.3 1 noname -0.3856 15 O14 3.4189 -1.3865 -5.4370 O.3 1 noname -0.3934 16 N1 10.8971 -6.3605 8.4642 N.2 1 noname -0.2627 17 N2 11.5356 -7.6918 6.1989 N.3 1 noname -0.5493 18 N3 13.4475 -7.2284 9.0537 N.2 1 noname -0.2359 19 N4 14.1851 -7.7441 5.9890 N.2 1 noname -0.2577 20 N5 7.0326 -5.5863 6.1240 N.3 1 noname -0.0908 21 N6 8.1969 -10.6211 3.4628 N.3 1 noname -0.0909 22 N7 7.6206 -6.4863 0.3652 N.3 1 noname -0.0786 23 N8 7.3036 -7.3318 13.6630 N.3 1 noname -0.0909 24 N9 12.1926 -9.8285 11.2128 N.3 1 noname -0.0907 25 N10 12.3721 -2.4907 7.5626 N.3 1 noname -0.0909 26 N11 18.7574 -10.0987 11.6580 N.3 1 noname -0.0909 27 N12 0.2293 -3.1822 -1.8966 N.3 1 noname -0.0245 28 N13 -1.9696 -3.4415 -1.5560 N.2 1 noname -0.2388 29 C1 9.8930 -6.5051 7.5273 C.3 1 noname 0.0758 30 C2 8.6293 -6.5640 8.5058 C.3 1 noname 0.0097 31 C3 10.2630 -7.8639 6.7482 C.3 1 noname 0.0654 32 C4 9.4672 -8.3480 5.4790 C.3 1 noname -0.0167 33 C5 9.3195 -7.3228 9.7207 C.3 1 noname 0.0098 34 C6 10.4341 -8.1312 4.2250 C.3 1 noname -0.0029 35 C7 10.6767 -6.7455 9.6588 C.2 1 noname 0.0136 36 C8 7.3070 -7.2606 7.8876 C.3 1 noname 0.0293 37 C9 11.6472 -7.5791 4.8712 C.2 1 noname -0.2420 38 C10 10.1687 -5.1939 6.6982 C.3 1 noname -0.0385 39 C11 8.1515 -5.1436 8.9998 C.3 1 noname -0.0562 40 C12 8.6411 -7.3234 11.1293 C.3 1 noname -0.0360 41 C13 8.8254 -9.7883 5.6572 C.3 1 noname 0.0246 42 C14 9.8622 -7.0460 3.2704 C.3 1 noname -0.0413 43 C15 11.0065 -9.3779 3.4468 C.3 1 noname -0.0614 44 C16 11.6989 -6.6433 10.5651 C.2 1 noname 0.0209 45 C17 12.8012 -7.0413 4.3487 C.2 1 noname -0.1734 46 C18 7.2407 -7.9570 11.2594 C.3 1 noname 0.0216 47 C19 6.5596 -6.6775 6.7117 C.2 1 noname 0.0328 48 C20 8.5086 -7.1944 2.5436 C.3 1 noname 0.0213 49 C21 14.0340 -7.4551 11.2189 C.3 1 noname 0.0267 50 C22 12.9672 -7.0733 10.2761 C.2 1 noname 0.0243 51 C23 13.8606 -6.8211 5.1684 C.2 1 noname -0.0607 52 C24 7.8023 -10.1211 4.6292 C.2 1 noname 0.0326 53 C25 14.6855 -5.6352 5.3165 C.3 1 noname 0.0056 54 C26 14.8705 -8.4030 10.2723 C.3 1 noname 0.0132 55 C27 15.8954 -6.2794 6.1074 C.3 1 noname 0.0146 56 C28 11.3790 -6.0160 11.8427 C.3 1 noname -0.0361 57 C29 13.0980 -6.7382 2.9469 C.3 1 noname -0.0432 58 C30 14.5581 -7.8768 8.9662 C.2 1 noname 0.0200 59 C31 15.1804 -7.4161 6.6826 C.2 1 noname 0.0169 60 C32 13.5819 -8.2116 12.5169 C.3 1 noname 0.0325 61 C33 14.7817 -6.1709 11.7004 C.3 1 noname -0.0529 62 C34 13.7578 -4.5871 5.9969 C.3 1 noname -0.0365 63 C35 16.3381 -8.7468 10.6795 C.3 1 noname -0.0357 64 C36 8.4673 -6.2502 1.3937 C.2 1 noname 0.0379 65 C37 6.6593 -7.8831 12.6141 C.2 1 noname 0.0325 66 C38 15.4033 -7.9540 7.8893 C.2 1 noname 0.0172 67 C39 17.0462 -6.7651 5.1958 C.3 1 noname -0.0537 68 C40 16.6499 -5.3686 7.1185 C.3 1 noname -0.0537 69 C41 14.3583 -3.1910 6.2142 C.3 1 noname 0.0216 70 C42 16.3467 -9.7123 11.8861 C.3 1 noname 0.0216 71 C43 12.6477 -9.3510 12.3897 C.2 1 noname 0.0329 72 C44 7.8814 -5.8990 -0.9090 C.3 1 noname 0.0298 73 C45 13.5975 -2.2526 7.0527 C.2 1 noname 0.0325 74 C46 17.6260 -10.2135 12.3656 C.2 1 noname 0.0325 75 C47 6.7056 -5.7111 -1.8641 C.3 1 noname 0.0834 76 C48 6.7808 -6.8904 -2.8370 C.3 1 noname -0.0364 77 C49 3.9360 -3.5790 -2.3172 C.3 1 noname 0.1318 78 C50 2.6418 -3.9722 -1.5662 C.3 1 noname 0.1270 79 C51 3.4797 -2.3837 -3.2056 C.3 1 noname 0.1130 80 C52 1.5323 -3.4053 -2.4823 C.3 1 noname 0.1578 81 C53 3.7995 -2.5470 -4.7092 C.3 1 noname 0.0722 82 C54 -0.1568 -2.3055 -0.9404 C.2 1 noname -0.0570 83 C55 -0.8977 -3.8407 -2.2604 C.2 1 noname -0.0361 84 C56 -1.5181 -2.4944 -0.7271 C.2 1 noname 0.0012 85 C57 0.5385 -1.3231 -0.2098 C.2 1 noname -0.0362 86 C58 -2.2318 -1.7589 0.2287 C.2 1 noname -0.0155 87 C59 -0.1413 -0.5687 0.7864 C.2 1 noname -0.0468 88 C60 -1.5453 -0.7910 1.0083 C.2 1 noname -0.0442 89 C61 0.6835 0.4162 1.5397 C.3 1 noname 0.0000 90 C62 -2.3663 -0.0670 2.0167 C.3 1 noname 0.0002 91 H1 10.3765 -8.7000 7.4499 H 1 noname 0.0417 92 H2 8.6243 -7.6524 5.4066 H 1 noname 0.0316 93 H3 9.4406 -8.3831 9.4700 H 1 noname 0.0375 94 H4 6.5564 -7.3351 8.6722 H 1 noname 0.0367 95 H5 7.5396 -8.2817 7.6532 H 1 noname 0.0367 96 H6 9.5618 -5.1076 5.8139 H 1 noname 0.0255 97 H7 10.0672 -4.2885 7.2987 H 1 noname 0.0255 98 H8 11.1815 -5.1784 6.3209 H 1 noname 0.0255 99 H9 7.2557 -5.2343 9.6142 H 1 noname 0.0237 100 H10 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2.7220 H 1 noname 0.0195 121 H31 12.5587 -7.4328 2.3029 H 1 noname 0.0195 122 H32 14.1693 -6.8382 2.7725 H 1 noname 0.0195 123 H33 13.1849 -7.4948 13.2356 H 1 noname 0.0370 124 H34 14.4640 -8.5612 13.0534 H 1 noname 0.0370 125 H35 15.5713 -6.4502 12.3979 H 1 noname 0.0240 126 H36 14.0766 -5.5048 12.1977 H 1 noname 0.0240 127 H37 15.2189 -5.6615 10.8416 H 1 noname 0.0240 128 H38 12.8311 -4.4997 5.4297 H 1 noname 0.0278 129 H39 13.4650 -4.9650 6.9764 H 1 noname 0.0278 130 H40 16.8491 -9.2133 9.8373 H 1 noname 0.0278 131 H41 16.9044 -7.8419 10.8996 H 1 noname 0.0278 132 H42 16.3473 -8.1784 8.0681 H 1 noname 0.0661 133 H43 6.5763 -5.1020 5.4207 H 1 noname 0.1271 134 H44 7.8864 -5.2883 6.4458 H 1 noname 0.1271 135 H45 17.8388 -7.1943 5.8087 H 1 noname 0.0240 136 H46 16.6696 -7.5212 4.5069 H 1 noname 0.0240 137 H47 17.4413 -5.9219 4.6292 H 1 noname 0.0240 138 H48 17.4534 -5.9355 7.5888 H 1 noname 0.0240 139 H49 15.9550 -5.0207 7.8829 H 1 noname 0.0240 140 H50 17.0699 -4.5115 6.5921 H 1 noname 0.0240 141 H51 7.6886 -10.4502 2.6671 H 1 noname 0.1271 142 H52 9.0587 -11.0567 3.4112 H 1 noname 0.1271 143 H53 14.5648 -2.7300 5.2483 H 1 noname 0.0361 144 H54 15.3311 -3.2825 6.6973 H 1 noname 0.0361 145 H55 15.6801 -10.5509 11.6852 H 1 noname 0.0361 146 H56 15.8535 -9.2337 12.7322 H 1 noname 0.0361 147 H57 6.8913 -7.1213 0.4719 H 1 noname 0.1310 148 H58 8.1946 -6.9612 13.5502 H 1 noname 0.1271 149 H59 6.8819 -7.2992 14.5332 H 1 noname 0.1271 150 H60 8.3940 -4.9468 -0.7721 H 1 noname 0.0460 151 H61 8.6613 -6.4813 -1.3996 H 1 noname 0.0460 152 H62 11.5741 -10.5713 11.1787 H 1 noname 0.1271 153 H63 12.4930 -9.4326 10.3803 H 1 noname 0.1271 154 H64 5.7478 -5.7637 -1.3413 H 1 noname 0.0624 155 H65 11.9345 -3.3420 7.4092 H 1 noname 0.1271 156 H66 11.9196 -1.8022 8.0742 H 1 noname 0.1271 157 H67 18.7357 -9.6610 10.7920 H 1 noname 0.1271 158 H68 19.5860 -10.4529 12.0077 H 1 noname 0.1271 159 H69 6.6544 -7.8233 -2.2876 H 1 noname 0.0257 160 H70 5.9907 -6.7977 -3.5821 H 1 noname 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5 65 2 9 6 71 2 10 7 73 2 11 8 74 2 12 75 9 1 13 77 10 1 14 11 179 1 15 13 79 1 16 13 80 1 17 78 14 1 18 14 168 1 19 15 81 1 20 15 170 1 21 16 29 1 22 16 35 2 23 17 31 1 24 17 37 1 25 18 50 1 26 18 58 2 27 19 51 2 28 19 59 1 29 20 47 1 30 20 133 1 31 20 134 1 32 21 52 1 33 21 141 1 34 21 142 1 35 22 64 1 36 22 72 1 37 22 147 1 38 23 65 1 39 23 148 1 40 23 149 1 41 24 71 1 42 24 152 1 43 24 153 1 44 25 73 1 45 25 155 1 46 25 156 1 47 26 74 1 48 26 157 1 49 26 158 1 50 80 27 1 51 27 82 1 52 27 83 1 53 28 83 2 54 28 84 1 55 29 30 1 56 29 31 1 57 29 38 1 58 30 33 1 59 30 36 1 60 30 39 1 61 31 32 1 62 31 91 1 63 32 34 1 64 32 41 1 65 32 92 1 66 33 35 1 67 33 40 1 68 33 93 1 69 34 37 1 70 34 42 1 71 34 43 1 72 35 44 1 73 36 47 1 74 36 94 1 75 36 95 1 76 37 45 2 77 38 96 1 78 38 97 1 79 38 98 1 80 39 99 1 81 39 100 1 82 39 101 1 83 40 46 1 84 40 102 1 85 40 103 1 86 41 52 1 87 41 104 1 88 41 105 1 89 42 48 1 90 42 106 1 91 42 107 1 92 43 108 1 93 43 109 1 94 43 110 1 95 44 50 2 96 44 56 1 97 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