@MOLECULE 119058014 189 203 1 SMALL USER_CHARGES @ATOM 1 O1 3.4902 11.0378 10.9905 O.3 1 noname -0.3407 2 O2 0.0171 13.0661 10.8000 O.3 1 noname -0.2003 3 O3 0.4371 10.7309 8.8819 O.3 1 noname -0.2004 4 O4 2.4949 14.5777 11.3978 O.3 1 noname -0.1986 5 O5 4.9666 12.8250 10.2796 O.3 1 noname -0.1816 6 O6 3.0894 9.7282 7.6238 O.3 1 noname -0.2048 7 O7 -0.9388 13.5622 8.8825 O.2 1 noname -0.2567 8 O8 0.4977 11.1651 6.6007 O.2 1 noname -0.2567 9 O9 3.4226 15.0627 13.3622 O.2 1 noname -0.2565 10 O10 6.4063 11.2817 11.0782 O.2 1 noname -0.2528 11 O11 4.7360 10.5066 6.3240 O.2 1 noname -0.2570 12 O12 0.1894 17.7247 13.1308 O.3 1 noname -0.2693 13 O13 -2.4588 15.1634 13.1379 O.3 1 noname -0.2693 14 O14 1.3129 5.8644 5.8300 O.3 1 noname -0.2693 15 O15 9.0208 11.2332 10.3847 O.3 1 noname -0.1774 16 O16 -0.5375 18.5371 8.4656 O.3 1 noname -0.2729 17 O17 0.1463 7.5036 3.7755 O.3 1 noname -0.2681 18 O18 0.0786 12.6805 16.3729 O.3 1 noname -0.2729 19 O19 -0.0286 19.4740 11.0337 O.3 1 noname -0.2632 20 O20 -2.4459 13.6383 15.4970 O.3 1 noname -0.2632 21 O21 -2.3590 6.6836 8.7843 O.3 1 noname -0.2729 22 O22 1.9212 7.4006 1.7517 O.3 1 noname -0.1694 23 O23 -1.1622 5.0873 6.9045 O.3 1 noname -0.2632 24 O24 4.2433 8.8990 1.8265 O.3 1 noname -0.2717 25 O25 11.0071 12.6305 9.2538 O.3 1 noname -0.2623 26 O26 7.8672 15.6508 7.2469 O.3 1 noname -0.2747 27 O27 10.4899 14.7810 7.6073 O.3 1 noname -0.2618 28 O28 6.2470 7.3159 7.5131 O.3 1 noname -0.2004 29 O29 3.6594 5.1775 9.3080 O.3 1 noname -0.2001 30 O30 7.3449 6.9659 11.4127 O.3 1 noname -0.2048 31 O31 5.8678 3.5213 8.8040 O.3 1 noname -0.1970 32 O32 6.1377 8.6914 9.8457 O.3 1 noname -0.3877 33 O33 9.4247 10.8132 7.4168 O.3 1 noname -0.2619 34 O34 9.4810 8.3784 6.4431 O.3 1 noname -0.2692 35 O35 3.3896 5.7804 3.8056 O.3 1 noname -0.2622 36 O36 6.5282 6.9194 5.3391 O.2 1 noname -0.2567 37 O37 9.2465 5.7254 11.4686 O.2 1 noname -0.2570 38 O38 4.9366 1.9904 6.7891 O.2 1 noname -0.2941 39 O39 10.6649 5.0953 9.2965 O.3 1 noname -0.2693 40 O40 1.5758 5.3824 9.8135 O.2 1 noname -0.2566 41 O41 3.6113 3.1366 3.4904 O.3 1 noname -0.2619 42 O42 5.6120 3.9287 11.0018 O.2 1 noname -0.2564 43 O43 10.4996 2.7298 7.9931 O.3 1 noname -0.2632 44 O44 9.1218 2.5668 5.6026 O.3 1 noname -0.2729 45 O45 2.6728 1.8941 1.2223 O.3 1 noname -0.2747 46 O46 2.3599 -0.4532 8.5847 O.3 1 noname -0.2693 47 O47 0.5364 5.3947 -1.6203 O.3 1 noname -0.2170 48 O48 2.0807 -0.2439 11.2151 O.3 1 noname -0.2693 49 O49 0.7973 7.3079 -0.5303 O.2 1 noname -0.2565 50 O50 -0.7292 2.4618 6.6836 O.3 1 noname -0.2729 51 O51 -0.0655 -0.0458 7.4647 O.3 1 noname -0.2632 52 O52 4.1734 -1.6233 12.2815 O.3 1 noname -0.2632 53 O53 6.4955 -0.2218 12.9290 O.3 1 noname -0.2729 54 C1 1.2707 12.4259 10.6663 C.3 1 noname 0.1288 55 C2 1.4990 11.5231 9.4207 C.3 1 noname 0.1257 56 C3 2.5582 13.3439 10.6884 C.3 1 noname 0.1483 57 C4 2.6549 10.5848 9.8825 C.3 1 noname 0.1143 58 C5 3.7988 12.4543 11.0474 C.3 1 noname 0.1966 59 C6 3.6172 10.3598 8.7591 C.3 1 noname 0.0858 60 C7 -0.4753 13.9839 9.9686 C.2 1 noname 0.0945 61 C8 0.3561 10.3598 7.5489 C.2 1 noname 0.0945 62 C9 2.3990 14.7181 12.7267 C.2 1 noname 0.0950 63 C10 -0.4189 15.3534 10.3372 C.2 1 noname 0.0142 64 C11 1.1706 14.5012 13.3601 C.2 1 noname 0.0142 65 C12 6.2298 12.2737 10.3337 C.2 1 noname 0.1075 66 C13 0.1093 9.0074 7.2970 C.2 1 noname 0.0143 67 C14 -0.1692 15.8313 11.6694 C.2 1 noname 0.0357 68 C15 -0.0663 14.9886 12.8391 C.2 1 noname 0.0357 69 C16 3.6596 9.8520 6.4190 C.2 1 noname 0.0939 70 C17 0.8529 8.1635 6.3961 C.2 1 noname 0.0357 71 C18 3.0417 9.2482 5.3071 C.2 1 noname 0.0207 72 C19 1.7728 8.5491 5.2974 C.2 1 noname 0.0375 73 C20 7.3204 12.8310 9.5924 C.2 1 noname 0.0320 74 C21 -0.5535 16.2908 9.2841 C.2 1 noname 0.0216 75 C22 1.2101 13.7323 14.5446 C.2 1 noname 0.0216 76 C23 -0.0453 17.2326 11.8790 C.2 1 noname 0.0619 77 C24 -0.9715 8.4997 8.0666 C.2 1 noname 0.0216 78 C25 -1.2480 14.6944 13.5610 C.2 1 noname 0.0619 79 C26 0.5203 6.7726 6.4729 C.2 1 noname 0.0620 80 C27 -0.4239 17.6674 9.5058 C.2 1 noname 0.0496 81 C28 1.3644 8.0702 4.0087 C.2 1 noname 0.0713 82 C29 3.8122 9.3603 4.1122 C.2 1 noname 0.0234 83 C30 0.0369 13.4368 15.2389 C.2 1 noname 0.0496 84 C31 -0.1651 18.1402 10.8037 C.2 1 noname 0.0709 85 C32 -1.2359 13.9175 14.7750 C.2 1 noname 0.0710 86 C33 -1.3401 7.1583 8.0136 C.2 1 noname 0.0497 87 C34 8.6654 12.3583 9.6885 C.2 1 noname 0.0702 88 C35 -0.6444 6.3173 7.1423 C.2 1 noname 0.0709 89 C36 7.0809 13.9426 8.7448 C.2 1 noname 0.0270 90 C37 2.2153 8.0890 2.8837 C.2 1 noname 0.0754 91 C38 3.4236 8.7833 2.9113 C.2 1 noname 0.0589 92 C39 9.7260 13.0631 9.0718 C.2 1 noname 0.0783 93 C40 8.1269 14.5972 8.0661 C.2 1 noname 0.0395 94 C41 9.4553 14.1656 8.2411 C.2 1 noname 0.0765 95 C42 5.0938 6.9205 8.2907 C.3 1 noname 0.1255 96 C43 4.4033 5.4784 8.1111 C.3 1 noname 0.1306 97 C44 5.3843 7.4858 9.7416 C.3 1 noname 0.1075 98 C45 9.1318 10.0353 9.6969 C.2 1 noname 0.0550 99 C46 5.1856 4.1696 7.7122 C.3 1 noname 0.1521 100 C47 6.3284 6.5543 10.4840 C.3 1 noname 0.0854 101 C48 2.1695 6.0349 1.6852 C.2 1 noname 0.0691 102 C49 9.0815 8.9152 10.5317 C.2 1 noname 0.0305 103 C50 9.0212 7.6017 10.0155 C.2 1 noname 0.0162 104 C51 9.2805 9.8055 8.3064 C.2 1 noname 0.0805 105 C52 9.0755 7.3565 8.6014 C.2 1 noname 0.0421 106 C53 9.2809 8.4988 7.7817 C.2 1 noname 0.0640 107 C54 8.9272 6.0778 7.9260 C.2 1 noname 0.0357 108 C55 8.0495 5.8803 6.8018 C.2 1 noname 0.0145 109 C56 8.6134 6.7021 11.0122 C.2 1 noname 0.0933 110 C57 6.9304 6.7151 6.5092 C.2 1 noname 0.0945 111 C58 1.6955 5.3836 0.5063 C.2 1 noname 0.0322 112 C59 2.8454 5.2586 2.6785 C.2 1 noname 0.0786 113 C60 4.4291 3.1175 6.9974 C.2 1 noname 0.1458 114 C61 2.4523 4.5650 9.4351 C.2 1 noname 0.0945 115 C62 9.7692 4.9938 8.2880 C.2 1 noname 0.0622 116 C63 2.0792 3.2394 8.9901 C.2 1 noname 0.0142 117 C64 2.5364 1.8988 9.3344 C.2 1 noname 0.0357 118 C65 3.5662 1.4553 10.2913 C.2 1 noname 0.0358 119 C66 8.2256 4.7454 5.9659 C.2 1 noname 0.0216 120 C67 5.3546 3.1992 10.0252 C.2 1 noname 0.0955 121 C68 4.8902 1.9708 10.4725 C.2 1 noname 0.0142 122 C69 1.8765 3.9805 0.3827 C.2 1 noname 0.0258 123 C70 2.9965 3.8690 2.5289 C.2 1 noname 0.0755 124 C71 9.7692 3.7860 7.5633 C.2 1 noname 0.0710 125 C72 9.0472 3.6845 6.3659 C.2 1 noname 0.0499 126 C73 2.5152 3.2304 1.3797 C.2 1 noname 0.0397 127 C74 1.0736 3.3446 7.9979 C.2 1 noname 0.0216 128 C75 1.8815 0.8215 8.6308 C.2 1 noname 0.0619 129 C76 1.0157 6.0741 -0.5461 C.2 1 noname 0.0962 130 C77 3.3168 0.2959 11.1057 C.2 1 noname 0.0619 131 C78 5.8641 1.3813 11.3203 C.2 1 noname 0.0217 132 C79 0.3130 2.2749 7.5298 C.2 1 noname 0.0496 133 C80 0.6952 0.9932 7.8932 C.2 1 noname 0.0709 134 C81 4.3374 -0.3622 11.8281 C.2 1 noname 0.0710 135 C82 5.5712 0.2381 12.0473 C.2 1 noname 0.0496 136 H1 1.2430 11.8029 11.5687 H 1 noname 0.0668 137 H2 1.8082 12.1563 8.5807 H 1 noname 0.0667 138 H3 2.7149 13.7515 9.6850 H 1 noname 0.0693 139 H4 2.2379 9.6116 10.1837 H 1 noname 0.0657 140 H5 4.0505 12.6219 12.0925 H 1 noname 0.0957 141 H6 4.2428 11.2326 8.5450 H 1 noname 0.0601 142 H7 4.1740 9.6053 9.1883 H 1 noname 0.0601 143 H8 -0.7281 15.9837 8.3232 H 1 noname 0.0659 144 H9 2.0945 13.3623 14.9140 H 1 noname 0.0659 145 H10 -1.5397 9.1073 8.6667 H 1 noname 0.0659 146 H11 4.7095 9.8528 4.0793 H 1 noname 0.0659 147 H12 6.1333 14.3019 8.6095 H 1 noname 0.0660 148 H13 0.2432 18.7007 13.0503 H 1 noname 0.2183 149 H14 -3.1364 14.8492 13.7789 H 1 noname 0.2183 150 H15 0.7506 5.0991 5.5939 H 1 noname 0.2183 151 H16 -0.7002 18.0003 7.6597 H 1 noname 0.2183 152 H17 -0.4773 7.9130 4.4105 H 1 noname 0.2183 153 H18 1.0163 12.4336 16.5286 H 1 noname 0.2183 154 H19 -0.1426 19.9284 10.1726 H 1 noname 0.2184 155 H20 -2.1339 13.1108 16.2553 H 1 noname 0.2184 156 H21 4.3241 7.5948 7.9571 H 1 noname 0.0667 157 H22 -2.6923 7.4387 9.3151 H 1 noname 0.2183 158 H23 3.6986 5.6273 7.2874 H 1 noname 0.0671 159 H24 -1.9525 4.9822 7.4756 H 1 noname 0.2184 160 H25 4.4416 7.5723 10.3104 H 1 noname 0.0653 161 H26 3.8128 8.4362 1.0776 H 1 noname 0.2183 162 H27 5.9093 4.4202 6.9693 H 1 noname 0.0719 163 H28 5.6634 6.0336 11.1097 H 1 noname 0.0601 164 H29 6.7983 5.9441 9.6981 H 1 noname 0.0601 165 H30 11.5899 13.2373 8.7509 H 1 noname 0.2184 166 H31 6.8971 15.7937 7.2615 H 1 noname 0.2183 167 H32 9.0093 9.0738 11.5459 H 1 noname 0.0660 168 H33 10.1109 15.5144 7.0805 H 1 noname 0.2184 169 H34 3.5053 3.3025 6.6149 H 1 noname 0.1071 170 H35 5.8042 9.3410 9.2217 H 1 noname 0.2106 171 H36 7.7055 4.6437 5.0866 H 1 noname 0.0659 172 H37 1.5439 3.4745 -0.4412 H 1 noname 0.0660 173 H38 9.0463 10.5438 6.5539 H 1 noname 0.2184 174 H39 9.9257 7.5257 6.2547 H 1 noname 0.2183 175 H40 0.8987 4.2293 7.5650 H 1 noname 0.0659 176 H41 6.7947 1.8023 11.4676 H 1 noname 0.0659 177 H42 3.7975 5.0627 4.3339 H 1 noname 0.2184 178 H43 11.1474 4.2476 9.3915 H 1 noname 0.2183 179 H44 3.6281 2.1941 3.2224 H 1 noname 0.2184 180 H45 10.3838 1.9790 7.3740 H 1 noname 0.2184 181 H46 8.5444 2.6683 4.8173 H 1 noname 0.2183 182 H47 2.2870 1.6185 0.3646 H 1 noname 0.2183 183 H48 3.3381 -0.4373 8.6431 H 1 noname 0.2183 184 H49 2.1154 -1.0218 11.8101 H 1 noname 0.2183 185 H50 -0.1885 5.7538 -2.1717 H 1 noname 0.2216 186 H51 -1.1357 1.5961 6.4698 H 1 noname 0.2183 187 H52 0.3436 -0.8895 7.7495 H 1 noname 0.2184 188 H53 4.9826 -1.9078 12.7554 H 1 noname 0.2184 189 H54 7.2805 0.3648 12.9149 H 1 noname 0.2183 @BOND 1 1 57 1 2 1 58 1 3 2 54 1 4 2 60 1 5 3 55 1 6 3 61 1 7 4 56 1 8 4 62 1 9 58 5 1 10 5 65 1 11 6 59 1 12 6 69 1 13 7 60 2 14 8 61 2 15 9 62 2 16 10 65 2 17 11 69 2 18 12 76 1 19 12 148 1 20 13 78 1 21 13 149 1 22 14 79 1 23 14 150 1 24 15 87 1 25 15 98 1 26 16 80 1 27 16 151 1 28 17 81 1 29 17 152 1 30 18 83 1 31 18 153 1 32 19 84 1 33 19 154 1 34 20 85 1 35 20 155 1 36 21 86 1 37 21 157 1 38 22 90 1 39 22 101 1 40 23 88 1 41 23 159 1 42 24 91 1 43 24 161 1 44 25 92 1 45 25 165 1 46 26 93 1 47 26 166 1 48 27 94 1 49 27 168 1 50 28 95 1 51 28 110 1 52 29 96 1 53 29 114 1 54 30 100 1 55 30 109 1 56 31 99 1 57 31 120 1 58 97 32 1 59 32 170 1 60 33 104 1 61 33 173 1 62 34 106 1 63 34 174 1 64 35 112 1 65 35 177 1 66 36 110 2 67 37 109 2 68 38 113 2 69 39 115 1 70 39 178 1 71 40 114 2 72 41 123 1 73 41 179 1 74 42 120 2 75 43 124 1 76 43 180 1 77 44 125 1 78 44 181 1 79 45 126 1 80 45 182 1 81 46 128 1 82 46 183 1 83 47 129 1 84 47 185 1 85 48 130 1 86 48 184 1 87 49 129 2 88 50 132 1 89 50 186 1 90 51 133 1 91 51 187 1 92 52 134 1 93 52 188 1 94 53 135 1 95 53 189 1 96 54 55 1 97 54 56 1 98 54 136 1 99 55 57 1 100 55 137 1 101 56 58 1 102 56 138 1 103 57 59 1 104 57 139 1 105 58 140 1 106 59 141 1 107 59 142 1 108 60 63 1 109 61 66 1 110 62 64 1 111 63 67 1 112 63 74 2 113 64 68 1 114 64 75 2 115 65 73 1 116 66 70 1 117 66 77 2 118 67 68 1 119 67 76 2 120 68 78 2 121 69 71 1 122 70 72 1 123 70 79 2 124 71 72 1 125 71 82 2 126 72 81 2 127 73 87 1 128 73 89 2 129 74 80 1 130 74 143 1 131 75 83 1 132 75 144 1 133 76 84 1 134 77 86 1 135 77 145 1 136 78 85 1 137 79 88 1 138 80 84 2 139 81 90 1 140 82 91 1 141 82 146 1 142 83 85 2 143 86 88 2 144 87 92 2 145 89 93 1 146 89 147 1 147 90 91 2 148 92 94 1 149 93 94 2 150 95 96 1 151 95 97 1 152 95 156 1 153 96 99 1 154 96 158 1 155 97 100 1 156 97 160 1 157 98 102 1 158 98 104 2 159 99 113 1 160 99 162 1 161 100 163 1 162 100 164 1 163 101 111 1 164 101 112 2 165 102 103 2 166 102 167 1 167 103 105 1 168 103 109 1 169 104 106 1 170 105 106 2 171 105 107 1 172 107 108 1 173 107 115 2 174 108 110 1 175 108 119 2 176 111 122 2 177 111 129 1 178 112 123 1 179 113 169 1 180 114 116 1 181 115 124 1 182 116 117 1 183 116 127 2 184 117 118 1 185 117 128 2 186 118 121 1 187 118 130 2 188 119 125 1 189 119 171 1 190 120 121 1 191 121 131 2 192 122 126 1 193 122 172 1 194 123 126 2 195 124 125 2 196 127 132 1 197 127 175 1 198 128 133 1 199 130 134 1 200 131 135 1 201 131 176 1 202 132 133 2 203 134 135 2 @SUBSTRUCTURE 1 noname 1