@MOLECULE 50315739 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6485 -1.3497 2.7067 O.3 1 noname -0.3786 2 C1 -1.7515 -0.0243 2.0779 C.3 1 noname 0.0599 3 C2 -2.0520 -2.5740 2.0161 C.3 1 noname 0.0599 4 C3 -1.7514 -0.0253 0.4892 C.3 1 noname 0.0281 5 C4 -2.6643 -2.3488 0.5975 C.3 1 noname 0.0281 6 N1 -1.9226 -1.3374 -0.0824 N.3 1 noname -0.0896 7 C5 -1.2211 -1.7483 -1.1517 C.2 1 noname 0.0416 8 N2 -0.0874 -2.4801 -0.9059 N.2 1 noname -0.2668 9 C6 -1.6577 -1.5573 -2.4813 C.2 1 noname -0.0382 10 C7 0.6489 -3.0656 -1.8915 C.2 1 noname 0.0641 11 C8 -0.8869 -2.1446 -3.4645 C.2 1 noname 0.0869 12 C9 -2.7181 -0.9030 -3.0982 C.2 1 noname -0.0287 13 N3 0.2204 -2.8781 -3.1714 N.2 1 noname -0.2562 14 C10 1.7823 -3.8176 -1.6054 C.2 1 noname -0.0099 15 N4 -1.4205 -1.8661 -4.6614 N.3 1 noname -0.0059 16 C11 -2.5258 -1.1172 -4.4621 C.2 1 noname -0.1028 17 C12 2.5087 -4.4001 -2.6375 C.2 1 noname 0.0062 18 C13 2.1894 -3.9871 -0.2872 C.2 1 noname -0.0332 19 C14 -0.9159 -2.2823 -5.9105 C.3 1 noname -0.0410 20 C15 3.6421 -5.1521 -2.3513 C.2 1 noname 0.0106 21 C16 3.3228 -4.7392 -0.0011 C.2 1 noname -0.0397 22 C17 0.0650 -1.2339 -6.4393 C.3 1 noname 0.0138 23 O2 4.3476 -5.7179 -3.3537 O.3 1 noname -0.2851 24 C18 4.0492 -5.3217 -1.0331 C.2 1 noname -0.0156 25 N5 0.5881 -1.6655 -7.7345 N.3 1 noname -0.3077 26 C19 1.5255 -0.6637 -8.2398 C.3 1 noname -0.0136 27 C20 1.2788 -2.9447 -7.5794 C.3 1 noname -0.0136 28 H1 -2.7269 0.3432 2.3967 H 1 noname 0.0580 29 H2 -0.8446 0.4894 2.3967 H 1 noname 0.0580 30 H3 -1.1219 -3.1250 1.8766 H 1 noname 0.0580 31 H4 -2.8429 -2.9891 2.6409 H 1 noname 0.0580 32 H5 -2.6314 0.5253 0.1568 H 1 noname 0.0459 33 H6 -0.7594 0.2808 0.1571 H 1 noname 0.0459 34 H7 -2.5149 -3.2558 0.0118 H 1 noname 0.0459 35 H8 -3.6661 -1.9367 0.7181 H 1 noname 0.0459 36 H9 -3.5225 -0.3453 -2.6185 H 1 noname 0.0644 37 H10 -3.1583 -0.7469 -5.2690 H 1 noname 0.0792 38 H11 2.1895 -4.2672 -3.6712 H 1 noname 0.0657 39 H12 1.6198 -3.5303 0.5221 H 1 noname 0.0630 40 H13 -0.3587 -3.1966 -5.7064 H 1 noname 0.0486 41 H14 -1.7786 -2.3070 -6.5764 H 1 noname 0.0486 42 H15 3.6420 -4.8721 1.0326 H 1 noname 0.0623 43 H16 -0.5006 -0.3224 -6.6326 H 1 noname 0.0446 44 H17 0.9192 -1.2121 -5.7626 H 1 noname 0.0446 45 H18 4.2965 -6.6738 -3.2811 H 1 noname 0.2181 46 H19 4.9380 -5.9114 -0.8088 H 1 noname 0.0650 47 H20 2.0011 -0.1554 -7.4010 H 1 noname 0.0394 48 H21 2.2870 -1.1525 -8.8475 H 1 noname 0.0394 49 H22 0.9872 0.0636 -8.8475 H 1 noname 0.0394 50 H23 1.3987 -3.1667 -6.5189 H 1 noname 0.0394 51 H24 0.6932 -3.7334 -8.0517 H 1 noname 0.0394 52 H25 2.2595 -2.8878 -8.0517 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 25 26 1 30 25 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 12 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1