@MOLECULE DB01111 212 212 1 SMALL USER_CHARGES @ATOM 1 S1 10.0990 3.7757 -11.4004 S 1 noname -0.1384 2 O1 11.1844 4.9556 -11.4778 O.2 1 noname -0.3181 3 O2 10.8599 2.3655 -11.4905 O.2 1 noname -0.3181 4 O3 9.0986 3.9065 -12.7861 O.3 1 noname -0.3181 5 C1 9.0788 3.8952 -9.8731 C.3 1 noname 0.0748 6 N1 8.3085 5.1387 -9.9001 N.3 1 noname -0.3084 7 C2 7.5387 5.2386 -8.6587 C.3 1 noname -0.0023 8 C3 6.6322 6.4772 -8.7518 C.3 1 noname -0.0162 9 C4 5.8205 6.7835 -7.4680 C.3 1 noname 0.0890 10 N2 4.8366 5.7806 -7.2236 N.3 1 noname -0.0663 11 C5 5.0678 8.0628 -7.4649 C.2 1 noname 0.0500 12 C6 4.6782 5.0702 -6.1168 C.2 1 noname 0.0493 13 O4 4.9975 8.7812 -8.4940 O.2 1 noname -0.2899 14 N3 4.4514 8.4520 -6.3003 N.3 1 noname -0.0647 15 O5 5.4665 5.1722 -5.1324 O.2 1 noname -0.2900 16 C7 3.4717 4.2498 -6.0714 C.3 1 noname 0.0890 17 C8 3.7604 9.6943 -6.0970 C.3 1 noname 0.1135 18 N4 2.7959 4.3931 -4.8417 N.3 1 noname -0.0663 19 C9 3.7060 2.7014 -6.3753 C.3 1 noname -0.0162 20 C10 2.6571 9.5935 -5.1016 C.2 1 noname 0.0473 21 C11 4.7240 10.8460 -5.6642 C.3 1 noname 0.0755 22 C12 1.4572 4.4613 -4.6945 C.2 1 noname 0.0493 23 C13 2.5490 1.6070 -6.5088 C.3 1 noname -0.0023 24 O6 2.9375 9.3336 -3.9042 O.2 1 noname -0.2900 25 N5 1.3885 9.9479 -5.4823 N.3 1 noname -0.0739 26 O7 4.0148 12.0777 -5.6105 O.3 1 noname -0.3911 27 C14 5.9408 11.1103 -6.5667 C.3 1 noname -0.0369 28 O8 0.6761 4.4571 -5.6823 O.2 1 noname -0.2900 29 C15 0.9672 4.5380 -3.3143 C.3 1 noname 0.0880 30 N6 3.0810 0.2803 -6.7136 N.3 1 noname -0.3084 31 C16 0.3423 10.3975 -4.6090 C.3 1 noname 0.0047 32 N7 -0.3511 5.0283 -3.2729 N.3 1 noname -0.0664 33 C17 1.0046 3.1766 -2.5848 C.3 1 noname -0.0265 34 C18 1.8542 -0.5029 -6.7357 C.3 1 noname 0.0748 35 C19 -1.0005 9.6422 -4.4140 C.3 1 noname -0.0157 36 C20 -0.7087 6.2778 -2.9441 C.2 1 noname 0.0493 37 C21 0.6863 3.2835 -1.0808 C.3 1 noname -0.0451 38 S2 2.3636 -2.2269 -7.0747 S 1 noname -0.1384 39 C22 -1.9878 10.4357 -3.4982 C.3 1 noname 0.0890 40 O9 0.1192 7.2176 -2.8364 O.2 1 noname -0.2900 41 C23 -2.1369 6.4251 -2.6371 C.3 1 noname 0.0880 42 C24 0.7470 1.8925 -0.4465 C.3 1 noname -0.0627 43 C25 1.7118 4.1968 -0.4061 C.3 1 noname -0.0627 44 O10 3.4430 -2.6947 -5.9818 O.2 1 noname -0.3181 45 O11 3.0002 -2.3252 -8.5455 O.2 1 noname -0.3181 46 O12 0.9916 -3.2484 -6.9825 O.3 1 noname -0.3181 47 N8 -1.3655 10.7550 -2.2661 N.3 1 noname -0.0663 48 C26 -3.3502 9.8934 -3.2142 C.2 1 noname 0.0493 49 N9 -2.3854 7.6427 -1.9622 N.3 1 noname -0.0664 50 C27 -3.0067 6.4182 -3.9171 C.3 1 noname -0.0265 51 C28 -1.1975 12.0052 -1.7616 C.2 1 noname 0.0493 52 O13 -3.9558 9.2754 -4.1148 O.2 1 noname -0.2900 53 N10 -4.0755 9.8097 -2.0480 N.3 1 noname -0.0663 54 C29 -3.2203 7.8873 -0.9192 C.2 1 noname 0.0493 55 C30 -3.3435 5.0254 -4.4656 C.3 1 noname -0.0451 56 O14 -0.6572 12.0802 -0.6336 O.2 1 noname -0.2900 57 C31 -1.6574 13.2368 -2.4577 C.3 1 noname 0.0890 58 C32 -3.7457 9.2612 -0.7567 C.3 1 noname 0.0890 59 O15 -3.7417 6.9667 -0.2467 O.2 1 noname -0.2900 60 C33 -4.2023 5.1667 -5.7239 C.3 1 noname -0.0627 61 C34 -4.1150 4.2336 -3.4079 C.3 1 noname -0.0627 62 N11 -2.7826 13.8206 -1.8140 N.3 1 noname -0.0656 63 C35 -0.4551 14.1880 -2.6614 C.3 1 noname -0.0162 64 C36 -3.0222 10.1646 0.2452 C.3 1 noname -0.0162 65 C37 -4.0584 13.8860 -2.2423 C.2 1 noname 0.0506 66 C38 -0.8464 15.6575 -2.8490 C.3 1 noname -0.0023 67 C39 -4.0119 11.1881 0.8113 C.3 1 noname -0.0023 68 O16 -4.7552 14.6322 -1.5342 O.2 1 noname -0.2892 69 C40 -4.6327 13.2414 -3.4685 C.3 1 noname 0.1135 70 N12 0.2148 16.4023 -3.5072 N.3 1 noname -0.3084 71 N13 -3.3637 11.8360 1.9455 N.3 1 noname -0.3084 72 N14 -4.8798 14.1799 -4.5601 N.3 1 noname -0.0647 73 C41 -5.8887 12.3919 -2.9862 C.3 1 noname 0.0755 74 C42 -0.3815 17.6767 -3.9132 C.3 1 noname 0.0748 75 C43 -4.2561 12.8789 2.4440 C.3 1 noname 0.0748 76 C44 -4.2881 14.4124 -5.7877 C.2 1 noname 0.0500 77 O17 -6.4575 11.4619 -3.8979 O.3 1 noname -0.3911 78 C45 -7.1164 13.1751 -2.4077 C.3 1 noname -0.0369 79 S3 0.8717 18.6766 -4.8162 S 1 noname -0.1384 80 S4 -3.4504 13.7024 3.8774 S 1 noname -0.1384 81 O18 -4.8447 15.3037 -6.4797 O.2 1 noname -0.2899 82 C46 -3.0744 13.6973 -6.2714 C.3 1 noname 0.0889 83 O19 0.1791 19.8453 -5.6721 O.2 1 noname -0.3181 84 O20 1.7699 17.7617 -5.7844 O.2 1 noname -0.3181 85 O21 1.9183 19.4201 -3.6773 O.3 1 noname -0.3181 86 O22 -2.0355 14.3421 3.4713 O.2 1 noname -0.3181 87 O23 -3.2294 12.6818 5.0963 O.2 1 noname -0.3181 88 O24 -4.4467 14.9749 4.4462 O.3 1 noname -0.3181 89 N15 -3.1374 12.9468 -7.4923 N.3 1 noname -0.0721 90 C47 -1.7159 14.4229 -6.2700 C.3 1 noname -0.0162 91 C48 -3.4990 11.6434 -7.6260 C.2 1 noname 0.0405 92 C49 -1.5624 15.9434 -6.4131 C.3 1 noname -0.0023 93 O25 -3.2121 11.0520 -8.6904 O.2 1 noname -0.2961 94 C50 -4.0285 10.7815 -6.5403 C.3 1 noname 0.0212 95 N16 -2.2515 16.4965 -7.5620 N.3 1 noname -0.3084 96 C51 -5.5598 10.7899 -6.5460 C.3 1 noname -0.0450 97 C52 -2.0428 17.9429 -7.6056 C.3 1 noname 0.0748 98 C53 -6.0677 10.2636 -7.8899 C.3 1 noname -0.0526 99 S5 -2.8986 18.6298 -9.0324 S 1 noname -0.1384 100 C54 -7.5977 10.2720 -7.8956 C.3 1 noname -0.0507 101 O26 -2.4871 17.8203 -10.3376 O.2 1 noname -0.3181 102 O27 -4.4693 18.5181 -8.8127 O.2 1 noname -0.3181 103 O28 -2.4698 20.2539 -9.2183 O.3 1 noname -0.3181 104 C55 -8.1055 9.7457 -9.2395 C.3 1 noname -0.0445 105 C56 -9.6355 9.7541 -9.2452 C.3 1 noname -0.0535 106 C57 -7.5864 10.6405 -10.3667 C.3 1 noname -0.0625 107 C58 -10.1546 8.8592 -8.1179 C.3 1 noname -0.0651 108 H1 8.3015 3.1311 -9.8724 H 1 noname 0.0529 109 H2 9.7154 4.0259 -8.9980 H 1 noname 0.0529 110 H3 8.3082 5.8150 -10.6502 H 1 noname 0.1227 111 H4 6.8980 4.3574 -8.6264 H 1 noname 0.0428 112 H5 8.2640 5.4145 -7.8644 H 1 noname 0.0428 113 H6 7.3071 7.3227 -8.8850 H 1 noname 0.0300 114 H7 5.8953 6.2417 -9.5197 H 1 noname 0.0300 115 H8 6.5459 6.8070 -6.6548 H 1 noname 0.0566 116 H9 4.1584 5.5403 -7.9324 H 1 noname 0.1318 117 H10 4.5100 7.7828 -5.5461 H 1 noname 0.1319 118 H11 2.8326 4.7382 -6.8070 H 1 noname 0.0566 119 H12 3.3175 9.8480 -7.0810 H 1 noname 0.0593 120 H13 3.3224 4.4527 -3.9819 H 1 noname 0.1318 121 H14 4.1637 2.7067 -7.3646 H 1 noname 0.0300 122 H15 4.2775 2.3603 -5.5122 H 1 noname 0.0300 123 H16 5.0782 10.5786 -4.6686 H 1 noname 0.0619 124 H17 2.0302 1.5453 -5.5522 H 1 noname 0.0428 125 H18 1.9888 1.8170 -7.4200 H 1 noname 0.0428 126 H19 1.2125 9.8725 -6.4740 H 1 noname 0.1310 127 H20 3.8722 12.3252 -4.6939 H 1 noname 0.2105 128 H21 6.8176 11.3008 -5.9478 H 1 noname 0.0257 129 H22 6.1225 10.2391 -7.1959 H 1 noname 0.0257 130 H23 5.7447 11.9785 -7.1959 H 1 noname 0.0257 131 H24 1.5934 5.2885 -2.8319 H 1 noname 0.0566 132 H25 4.0413 -0.0164 -6.8134 H 1 noname 0.1227 133 H26 0.8370 10.3688 -3.6381 H 1 noname 0.0433 134 H27 0.0763 11.3548 -5.0571 H 1 noname 0.0433 135 H28 -1.1226 4.4186 -3.5036 H 1 noname 0.1318 136 H29 0.2016 2.5808 -3.0186 H 1 noname 0.0290 137 H30 2.0360 2.8297 -2.6481 H 1 noname 0.0290 138 H31 1.4650 -0.4041 -5.7224 H 1 noname 0.0529 139 H32 1.2972 -0.0891 -7.5763 H 1 noname 0.0529 140 H33 -1.4663 9.5931 -5.3982 H 1 noname 0.0301 141 H34 -0.7568 8.7237 -3.8799 H 1 noname 0.0301 142 H35 -0.3118 3.6990 -0.9421 H 1 noname 0.0298 143 H36 -2.2110 11.3543 -4.0408 H 1 noname 0.0566 144 H37 -2.3724 5.6174 -1.9441 H 1 noname 0.0566 145 H38 0.7429 1.9878 0.6393 H 1 noname 0.0233 146 H39 -0.1184 1.3106 -0.7635 H 1 noname 0.0233 147 H40 1.6599 1.3881 -0.7635 H 1 noname 0.0233 148 H41 1.6170 4.1123 0.6764 H 1 noname 0.0233 149 H42 2.7165 3.8998 -0.7071 H 1 noname 0.0233 150 H43 1.5326 5.2290 -0.7071 H 1 noname 0.0233 151 H44 -1.0031 10.0123 -1.6856 H 1 noname 0.1318 152 H45 -1.8893 8.4655 -2.2735 H 1 noname 0.1318 153 H46 -3.9627 6.8544 -3.6275 H 1 noname 0.0290 154 H47 -2.4016 6.8946 -4.6885 H 1 noname 0.0290 155 H48 -4.9945 10.2144 -2.1569 H 1 noname 0.1318 156 H49 -2.4229 4.4969 -4.7132 H 1 noname 0.0298 157 H50 -2.1102 12.9809 -3.4157 H 1 noname 0.0566 158 H51 -4.7211 9.1783 -0.2774 H 1 noname 0.0566 159 H52 -4.4598 4.1770 -6.1012 H 1 noname 0.0233 160 H53 -5.1146 5.7119 -5.4818 H 1 noname 0.0233 161 H54 -3.6444 5.7119 -6.4852 H 1 noname 0.0233 162 H55 -3.8024 4.5544 -2.4142 H 1 noname 0.0233 163 H56 -5.1835 4.4123 -3.5280 H 1 noname 0.0233 164 H57 -3.9087 3.1700 -3.5280 H 1 noname 0.0233 165 H58 -2.6560 14.2568 -0.9119 H 1 noname 0.1318 166 H59 0.1159 14.1527 -1.7336 H 1 noname 0.0300 167 H60 0.0105 13.8864 -3.5997 H 1 noname 0.0300 168 H61 -2.7145 9.5302 1.0764 H 1 noname 0.0300 169 H62 -2.2760 10.7253 -0.3178 H 1 noname 0.0300 170 H63 -1.6906 15.6837 -3.5380 H 1 noname 0.0428 171 H64 -0.9389 16.0986 -1.8566 H 1 noname 0.0428 172 H65 -4.1637 11.9626 0.0595 H 1 noname 0.0428 173 H66 -4.8665 10.6445 1.2140 H 1 noname 0.0428 174 H67 -3.8742 12.6424 -3.9723 H 1 noname 0.0593 175 H68 1.1670 16.0981 -3.6521 H 1 noname 0.1227 176 H69 -2.4552 11.6030 2.3204 H 1 noname 0.1227 177 H70 -5.6467 14.8252 -4.4357 H 1 noname 0.1319 178 H71 -5.3995 11.7559 -2.2484 H 1 noname 0.0619 179 H72 -1.1791 17.3652 -4.5876 H 1 noname 0.0529 180 H73 -0.6259 18.1429 -2.9587 H 1 noname 0.0529 181 H74 -4.3284 13.5634 1.5988 H 1 noname 0.0529 182 H75 -5.1326 12.3170 2.7668 H 1 noname 0.0529 183 H76 -6.8886 10.7572 -3.4089 H 1 noname 0.2105 184 H77 -7.0812 13.1526 -1.3185 H 1 noname 0.0257 185 H78 -7.0823 14.2090 -2.7511 H 1 noname 0.0257 186 H79 -8.0396 12.7084 -2.7511 H 1 noname 0.0257 187 H80 -3.1626 12.9539 -5.4791 H 1 noname 0.0566 188 H81 -2.8972 13.3917 -8.3666 H 1 noname 0.1318 189 H82 -1.3140 14.2177 -5.2778 H 1 noname 0.0300 190 H83 -1.2124 14.0310 -7.1538 H 1 noname 0.0300 191 H84 -2.0545 16.3943 -5.5513 H 1 noname 0.0428 192 H85 -0.5070 16.1393 -6.6023 H 1 noname 0.0428 193 H86 -3.7125 9.7666 -6.7815 H 1 noname 0.0361 194 H87 -3.7088 11.2445 -5.6067 H 1 noname 0.0361 195 H88 -2.7910 15.9598 -8.2261 H 1 noname 0.1227 196 H89 -5.8815 10.0766 -5.7872 H 1 noname 0.0271 197 H90 -5.8693 11.8329 -6.4796 H 1 noname 0.0271 198 H91 -2.5117 18.2878 -6.6841 H 1 noname 0.0529 199 H92 -0.9642 18.0328 -7.7350 H 1 noname 0.0529 200 H93 -5.7463 10.9769 -8.6489 H 1 noname 0.0267 201 H94 -5.7585 9.2205 -7.9565 H 1 noname 0.0267 202 H95 -7.9191 9.5588 -7.1366 H 1 noname 0.0269 203 H96 -7.9069 11.3151 -7.8290 H 1 noname 0.0269 204 H97 -7.7472 8.7273 -9.3897 H 1 noname 0.0300 205 H98 -9.9455 10.7716 -9.0073 H 1 noname 0.0266 206 H99 -9.9492 9.2938 -10.1821 H 1 noname 0.0266 207 H100 -7.2117 10.0195 -11.1803 H 1 noname 0.0233 208 H101 -8.3972 11.2698 -10.7337 H 1 noname 0.0233 209 H102 -6.7805 11.2698 -9.9892 H 1 noname 0.0233 210 H103 -10.0265 7.8132 -8.3962 H 1 noname 0.0230 211 H104 -9.5952 9.0635 -7.2050 H 1 noname 0.0230 212 H105 -11.2120 9.0635 -7.9496 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 1 12 11 13 2 13 11 14 1 14 12 15 2 15 12 16 1 16 14 17 1 17 16 18 1 18 16 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 19 23 1 23 20 24 2 24 20 25 1 25 21 26 1 26 21 27 1 27 22 28 2 28 22 29 1 29 23 30 1 30 25 31 1 31 29 32 1 32 29 33 1 33 30 34 1 34 31 35 1 35 32 36 1 36 33 37 1 37 34 38 1 38 35 39 1 39 36 40 2 40 36 41 1 41 37 42 1 42 37 43 1 43 38 44 2 44 38 45 2 45 38 46 1 46 39 47 1 47 39 48 1 48 41 49 1 49 41 50 1 50 47 51 1 51 48 52 2 52 48 53 1 53 49 54 1 54 50 55 1 55 51 56 2 56 51 57 1 57 53 58 1 58 54 59 2 59 54 58 1 60 55 60 1 61 55 61 1 62 57 62 1 63 57 63 1 64 58 64 1 65 62 65 1 66 63 66 1 67 64 67 1 68 65 68 2 69 65 69 1 70 66 70 1 71 67 71 1 72 69 72 1 73 69 73 1 74 70 74 1 75 71 75 1 76 72 76 1 77 73 77 1 78 73 78 1 79 74 79 1 80 75 80 1 81 76 81 2 82 76 82 1 83 79 83 2 84 79 84 2 85 79 85 1 86 80 86 2 87 80 87 2 88 80 88 1 89 82 89 1 90 82 90 1 91 89 91 1 92 90 92 1 93 91 93 2 94 91 94 1 95 92 95 1 96 94 96 1 97 95 97 1 98 96 98 1 99 97 99 1 100 98 100 1 101 99 101 2 102 99 102 2 103 99 103 1 104 100 104 1 105 104 105 1 106 104 106 1 107 105 107 1 108 5 108 1 109 5 109 1 110 6 110 1 111 7 111 1 112 7 112 1 113 8 113 1 114 8 114 1 115 9 115 1 116 10 116 1 117 14 117 1 118 16 118 1 119 17 119 1 120 18 120 1 121 19 121 1 122 19 122 1 123 21 123 1 124 23 124 1 125 23 125 1 126 25 126 1 127 26 127 1 128 27 128 1 129 27 129 1 130 27 130 1 131 29 131 1 132 30 132 1 133 31 133 1 134 31 134 1 135 32 135 1 136 33 136 1 137 33 137 1 138 34 138 1 139 34 139 1 140 35 140 1 141 35 141 1 142 37 142 1 143 39 143 1 144 41 144 1 145 42 145 1 146 42 146 1 147 42 147 1 148 43 148 1 149 43 149 1 150 43 150 1 151 47 151 1 152 49 152 1 153 50 153 1 154 50 154 1 155 53 155 1 156 55 156 1 157 57 157 1 158 58 158 1 159 60 159 1 160 60 160 1 161 60 161 1 162 61 162 1 163 61 163 1 164 61 164 1 165 62 165 1 166 63 166 1 167 63 167 1 168 64 168 1 169 64 169 1 170 66 170 1 171 66 171 1 172 67 172 1 173 67 173 1 174 69 174 1 175 70 175 1 176 71 176 1 177 72 177 1 178 73 178 1 179 74 179 1 180 74 180 1 181 75 181 1 182 75 182 1 183 77 183 1 184 78 184 1 185 78 185 1 186 78 186 1 187 82 187 1 188 89 188 1 189 90 189 1 190 90 190 1 191 92 191 1 192 92 192 1 193 94 193 1 194 94 194 1 195 95 195 1 196 96 196 1 197 96 197 1 198 97 198 1 199 97 199 1 200 98 200 1 201 98 201 1 202 100 202 1 203 100 203 1 204 104 204 1 205 105 205 1 206 105 206 1 207 106 207 1 208 106 208 1 209 106 209 1 210 107 210 1 211 107 211 1 212 107 212 1 @SUBSTRUCTURE 1 noname 1