@MOLECULE 125304 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.5920 -5.4012 -4.5958 O.3 1 noname -0.2487 2 C1 1.4586 -4.1671 -4.0650 C.2 1 noname 0.0328 3 C2 1.5684 -6.3685 -3.5566 C.3 1 noname 0.0440 4 N1 2.5852 -3.4656 -3.6943 N.2 1 noname -0.2277 5 C3 0.1611 -3.6173 -3.8996 C.2 1 noname 0.0028 6 C4 2.5528 -2.1988 -3.1380 C.2 1 noname 0.0078 7 C5 0.1223 -2.3119 -3.3280 C.2 1 noname -0.0264 8 C6 1.2679 -1.5718 -2.9299 C.2 1 noname -0.0101 9 N2 1.2433 -0.3124 -2.3701 N.3 1 noname 0.0161 10 C7 0.5037 0.7990 -1.9259 C.2 1 noname 0.0751 11 N3 1.5023 1.6800 -1.5811 N.2 1 noname -0.2287 12 C8 -0.8793 1.2134 -1.7803 C.2 1 noname 0.0043 13 C9 1.2756 2.9448 -1.1227 C.2 1 noname 0.0969 14 C10 -2.1063 0.5407 -2.0906 C.2 1 noname 0.0837 15 C11 -1.0640 2.5253 -1.2583 C.2 1 noname 0.0454 16 N4 -0.0182 3.3326 -0.9598 N.2 1 noname -0.2533 17 N5 2.3137 3.8140 -0.8727 N.3 1 noname -0.0580 18 N6 -3.3326 1.1431 -1.8783 N.2 1 noname -0.2164 19 N7 -2.1067 -0.7121 -2.6241 N.2 1 noname -0.2378 20 C12 2.4955 5.0452 -1.5611 C.3 1 noname 0.0060 21 C13 3.3342 3.5951 0.0869 C.3 1 noname 0.0060 22 C14 -4.5047 0.5357 -2.1850 C.2 1 noname 0.0969 23 C15 -3.2709 -1.3429 -2.9412 C.2 1 noname 0.0691 24 C16 3.7437 5.7163 -0.9665 C.3 1 noname -0.0387 25 C17 4.4716 4.5580 -0.2852 C.3 1 noname -0.0387 26 N8 -4.4646 -0.7122 -2.7201 N.2 1 noname -0.2271 27 N9 -5.6746 1.1511 -1.9658 N.3 1 noname -0.0771 28 C18 -3.2454 -2.6855 -3.5142 C.3 1 noname 0.0696 29 H1 1.5783 -7.3683 -3.9905 H 1 noname 0.0535 30 H2 2.4442 -6.2398 -2.9205 H 1 noname 0.0535 31 H3 0.6647 -6.2398 -2.9609 H 1 noname 0.0535 32 H4 -0.7396 -4.1580 -4.1903 H 1 noname 0.0667 33 H5 3.4951 -1.7175 -2.8760 H 1 noname 0.0857 34 H6 -0.8529 -1.8465 -3.1851 H 1 noname 0.0641 35 H7 2.2202 -0.1102 -2.2120 H 1 noname 0.1358 36 H8 -2.0585 2.9332 -1.0775 H 1 noname 0.0849 37 H9 2.7048 4.7816 -2.5978 H 1 noname 0.0435 38 H10 1.6256 5.6559 -1.3190 H 1 noname 0.0435 39 H11 2.9189 3.8969 1.0484 H 1 noname 0.0435 40 H12 3.6781 2.5714 -0.0611 H 1 noname 0.0435 41 H13 4.3657 6.0676 -1.7897 H 1 noname 0.0280 42 H14 3.4196 6.4123 -0.1928 H 1 noname 0.0280 43 H15 4.9134 4.9341 0.6375 H 1 noname 0.0280 44 H16 5.0994 4.0699 -1.0307 H 1 noname 0.0280 45 H17 -5.7083 2.1572 -1.8831 H 1 noname 0.1273 46 H18 -6.5228 0.6090 -1.8831 H 1 noname 0.1273 47 H19 -3.2315 -3.4229 -2.7117 H 1 noname 0.0312 48 H20 -4.1327 -2.8348 -4.1294 H 1 noname 0.0312 49 H21 -2.3531 -2.8011 -4.1294 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 16 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 25 1 32 3 29 1 33 3 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 15 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1