@MOLECULE 69512457 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.4288 -3.1825 0.0133 O.2 1 noname -0.2939 2 N1 -0.5379 -2.3894 0.9831 N.3 1 noname -0.1268 3 N2 -0.0707 -1.6214 3.0050 N.2 1 noname -0.2154 4 N3 3.8842 -1.1061 -0.8783 N.3 1 noname -0.0728 5 C1 0.7273 -1.9197 0.9353 C.2 1 noname -0.0915 6 C2 1.0128 -1.4275 2.2255 C.2 1 noname 0.0320 7 C3 -1.0018 -2.2060 2.2401 C.2 1 noname 0.0006 8 C4 1.4993 -1.8740 -0.3641 C.3 1 noname 0.0624 9 C5 2.1921 -0.7918 2.7366 C.2 1 noname -0.0378 10 C6 -1.3080 -2.9362 -0.0057 C.2 1 noname -0.0832 11 C7 -2.3005 -2.6095 2.5980 C.2 1 noname -0.0050 12 C8 -3.1124 -3.1988 1.5987 C.2 1 noname -0.0036 13 C9 2.9868 -2.0571 -0.3463 C.2 1 noname 0.0430 14 C10 -2.6069 -3.3582 0.2915 C.2 1 noname -0.0521 15 C11 2.6897 -0.9956 4.0319 C.2 1 noname -0.0327 16 C12 2.8787 0.1585 1.9685 C.2 1 noname -0.0327 17 C13 -4.4839 -3.6426 1.9162 C.3 1 noname 0.0071 18 C14 4.7171 0.3207 3.5213 C.2 1 noname -0.0462 19 C15 3.9148 -0.4161 4.4347 C.2 1 noname -0.0574 20 C16 4.2040 0.5567 2.2301 C.2 1 noname -0.0574 21 C17 5.1483 -1.5166 -1.4530 C.3 1 noname -0.0061 22 C18 3.6379 0.3000 -1.0513 C.3 1 noname -0.0061 23 C19 6.0097 0.9058 3.9043 C.3 1 noname -0.0007 24 H1 1.1558 -2.6550 -1.0660 H 1 noname 0.0425 25 H2 1.2229 -0.9197 -0.8168 H 1 noname 0.0425 26 H3 -0.9721 -3.0575 -0.9588 H 1 noname 0.0796 27 H4 -2.6321 -2.4737 3.5508 H 1 noname 0.0662 28 H5 -3.1633 -3.7768 -0.4544 H 1 noname 0.0638 29 H6 2.1426 -1.5518 4.6865 H 1 noname 0.0629 30 H7 2.3368 0.6133 1.2613 H 1 noname 0.0629 31 H8 -5.0769 -2.7947 2.2594 H 1 noname 0.0279 32 H9 -4.9803 -4.0730 1.0434 H 1 noname 0.0279 33 H10 -4.4516 -4.4025 2.6966 H 1 noname 0.0279 34 H11 4.2107 -0.5459 5.4008 H 1 noname 0.0625 35 H12 4.7426 1.0614 1.5136 H 1 noname 0.0625 36 H13 4.9205 -2.1406 -2.3230 H 1 noname 0.0399 37 H14 5.8122 -0.7183 -1.8279 H 1 noname 0.0399 38 H15 5.7384 -2.0826 -0.7312 H 1 noname 0.0399 39 H16 2.6478 0.6353 -0.7776 H 1 noname 0.0399 40 H17 3.8439 0.5806 -2.0842 H 1 noname 0.0399 41 H18 4.3946 0.8391 -0.4814 H 1 noname 0.0399 42 H19 5.8605 1.6152 4.7184 H 1 noname 0.0279 43 H20 6.4431 1.4219 3.0476 H 1 noname 0.0279 44 H21 6.6842 0.1144 4.2311 H 1 noname 0.0279 @BOND 1 1 13 2 2 2 5 1 3 2 7 1 4 2 10 1 5 3 6 1 6 3 7 2 7 4 13 1 8 4 21 1 9 4 22 1 10 5 6 2 11 5 8 1 12 6 9 1 13 7 11 1 14 8 13 1 15 8 24 1 16 8 25 1 17 9 15 2 18 9 16 1 19 10 14 2 20 10 26 1 21 11 12 2 22 11 27 1 23 12 14 1 24 12 17 1 25 14 28 1 26 15 19 1 27 15 29 1 28 16 20 2 29 16 30 1 30 17 31 1 31 17 32 1 32 17 33 1 33 18 19 2 34 18 20 1 35 18 23 1 36 19 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1