@MOLECULE 71449781 46 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.3340 -1.5492 0.9472 O.3 1 noname -0.3762 2 O2 -1.8143 -2.7452 -0.9880 O.2 1 noname -0.2713 3 N1 0.1401 2.0855 -0.9197 N.3 1 noname -0.3017 4 N2 -1.5822 -3.4047 1.2793 N.3 1 noname -0.1347 5 C1 -0.4698 -0.1253 -0.1721 C.3 1 noname 0.0059 6 C2 -0.1334 -0.1112 -1.6974 C.3 1 noname 0.0098 7 C3 1.4044 -0.4908 -1.6485 C.3 1 noname -0.0216 8 C4 0.5745 1.0189 0.0141 C.3 1 noname 0.0198 9 C5 1.9402 0.4566 -0.4976 C.3 1 noname 0.0020 10 C6 -0.2051 -1.5455 0.5174 C.3 1 noname 0.1019 11 C7 1.2404 -2.1371 0.1773 C.3 1 noname 0.0763 12 C8 1.5839 -2.0088 -1.3306 C.3 1 noname -0.0212 13 C9 -0.3362 1.3642 -2.1066 C.3 1 noname 0.0080 14 C10 2.7326 -0.1801 0.6787 C.3 1 noname 0.0517 15 C11 -1.0585 -0.8610 -2.6886 C.2 1 noname -0.0900 16 C12 -0.3548 -1.6307 1.9973 C.2 1 noname -0.0224 17 C13 -1.2902 -2.6130 0.1391 C.2 1 noname 0.1360 18 C14 -0.9680 2.8317 -0.3257 C.3 1 noname -0.0130 19 C15 -1.0242 -2.8307 2.3579 C.2 1 noname -0.0127 20 C16 0.3467 -0.8579 2.9753 C.2 1 noname -0.0446 21 C17 -0.5561 -1.3766 -3.8069 C.2 1 noname -0.0959 22 C18 -0.9733 -3.3838 3.6723 C.2 1 noname -0.0340 23 C19 0.4694 -1.4212 4.2763 C.2 1 noname -0.0598 24 C20 -0.1681 -2.6694 4.6098 C.2 1 noname -0.0537 25 H1 -1.4664 0.2493 0.0979 H 1 noname 0.0343 26 H2 1.9198 -0.2913 -2.5921 H 1 noname 0.0317 27 H3 0.6033 1.4517 1.0186 H 1 noname 0.0474 28 H4 2.5745 1.2407 -0.9170 H 1 noname 0.0345 29 H5 1.3092 -3.2076 0.4025 H 1 noname 0.0617 30 H6 0.8712 -2.5894 -1.9163 H 1 noname 0.0297 31 H7 2.6033 -2.3585 -1.4934 H 1 noname 0.0297 32 H8 -1.3992 1.5593 -2.2480 H 1 noname 0.0439 33 H9 0.2619 1.5415 -3.0005 H 1 noname 0.0439 34 H10 2.5948 0.4213 1.5773 H 1 noname 0.0570 35 H11 3.7960 -0.2049 0.4409 H 1 noname 0.0570 36 H12 -2.0236 -0.9564 -2.4895 H 1 noname 0.0576 37 H13 -1.2874 3.6158 -1.0122 H 1 noname 0.0394 38 H14 -1.8007 2.1548 -0.1345 H 1 noname 0.0394 39 H15 -0.6421 3.2807 0.6125 H 1 noname 0.0394 40 H16 -2.0995 -4.2252 1.2799 H 1 noname 0.1371 41 H17 0.7411 0.0555 2.7504 H 1 noname 0.0626 42 H18 -1.1471 -1.8557 -4.4403 H 1 noname 0.0534 43 H19 0.4090 -1.2812 -4.0060 H 1 noname 0.0534 44 H20 -1.4785 -4.2330 3.9251 H 1 noname 0.0639 45 H21 1.0178 -0.9332 4.9845 H 1 noname 0.0622 46 H22 -0.0401 -3.0548 5.5454 H 1 noname 0.0623 @BOND 1 1 11 1 2 1 14 1 3 2 17 2 4 3 8 1 5 3 13 1 6 3 18 1 7 4 17 1 8 4 19 1 9 4 40 1 10 5 6 1 11 5 8 1 12 5 10 1 13 5 25 1 14 6 7 1 15 6 13 1 16 6 15 1 17 7 9 1 18 7 12 1 19 7 26 1 20 8 9 1 21 8 27 1 22 9 14 1 23 9 28 1 24 10 11 1 25 10 16 1 26 10 17 1 27 11 12 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 21 2 36 15 36 1 37 16 19 1 38 16 20 2 39 18 37 1 40 18 38 1 41 18 39 1 42 19 22 2 43 20 23 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 24 1 48 22 44 1 49 23 24 2 50 23 45 1 51 24 46 1 @SUBSTRUCTURE 1 noname 1