@MOLECULE 71315335 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5748 -0.5993 2.9737 O.3 1 noname -0.2659 2 O2 0.0069 -3.8755 4.4893 O.3 1 noname -0.3892 3 O3 0.6225 2.6626 4.8727 O.2 1 noname -0.2975 4 N1 1.2401 -4.2695 1.9646 N.3 1 noname -0.3140 5 C1 0.2522 -2.7750 3.6260 C.3 1 noname 0.0904 6 C2 0.2138 -3.2492 2.1718 C.3 1 noname 0.0236 7 C3 -0.8219 -1.7073 3.8429 C.3 1 noname 0.0806 8 C4 1.2034 -4.7225 0.5750 C.3 1 noname -0.0050 9 C5 2.2775 -5.7903 0.3582 C.3 1 noname -0.0435 10 C6 -1.4732 0.4465 3.0626 C.2 1 noname 0.0357 11 C7 2.2390 -6.2644 -1.0960 C.3 1 noname -0.0642 12 C8 -1.1553 1.6130 3.8194 C.2 1 noname 0.0094 13 C9 -2.6146 0.4683 2.2170 C.2 1 noname -0.0189 14 C10 -1.8288 2.8213 3.5293 C.2 1 noname -0.0131 15 C11 -0.1509 1.6707 4.8390 C.2 1 noname 0.0735 16 C12 -3.2624 1.6851 1.9348 C.2 1 noname -0.0361 17 C13 -2.8372 2.8710 2.5535 C.2 1 noname -0.0604 18 C14 -0.1085 0.7281 5.8725 C.2 1 noname 0.0296 19 C15 0.9647 0.4487 6.6326 C.2 1 noname -0.0225 20 C16 1.0987 -0.6610 7.5007 C.2 1 noname -0.0447 21 C17 2.1605 -0.7426 8.4345 C.2 1 noname -0.0503 22 C18 0.2664 -1.7999 7.3816 C.2 1 noname -0.0503 23 C19 2.3676 -1.8976 9.2121 C.2 1 noname -0.0588 24 C20 0.5064 -2.9769 8.1007 C.2 1 noname -0.0588 25 C21 1.5425 -3.0171 9.0320 C.2 1 noname -0.0614 26 H1 1.2332 -2.3533 3.8448 H 1 noname 0.0638 27 H2 0.4021 -2.4045 1.5092 H 1 noname 0.0455 28 H3 -0.7672 -3.6709 1.9530 H 1 noname 0.0455 29 H4 -1.8029 -2.1290 3.6241 H 1 noname 0.0599 30 H5 -0.7945 -1.3695 4.8789 H 1 noname 0.0599 31 H6 1.3917 -3.8778 -0.0876 H 1 noname 0.0427 32 H7 0.2224 -5.1443 0.3562 H 1 noname 0.0427 33 H8 2.1599 -3.8740 2.1698 H 1 noname 0.1223 34 H9 2.0891 -6.6350 1.0208 H 1 noname 0.0277 35 H10 3.2585 -5.3685 0.5770 H 1 noname 0.0277 36 H11 3.0042 -7.0251 -1.2505 H 1 noname 0.0231 37 H12 1.2580 -6.6862 -1.3148 H 1 noname 0.0231 38 H13 2.4274 -5.4197 -1.7587 H 1 noname 0.0231 39 H14 -0.8751 -4.2547 4.2926 H 1 noname 0.2106 40 H15 -2.9466 -0.3887 1.7733 H 1 noname 0.0650 41 H16 -1.5913 3.6901 4.0092 H 1 noname 0.0631 42 H17 -4.0336 1.7303 1.2588 H 1 noname 0.0623 43 H18 -3.2833 3.7687 2.3256 H 1 noname 0.0622 44 H19 -0.9719 0.2410 6.0336 H 1 noname 0.0663 45 H20 1.7546 1.0602 6.5586 H 1 noname 0.0630 46 H21 2.8123 0.0246 8.5452 H 1 noname 0.0628 47 H22 -0.5154 -1.8201 6.7501 H 1 noname 0.0628 48 H23 3.1332 -1.9508 9.8812 H 1 noname 0.0622 49 H24 -0.0719 -3.7992 7.9272 H 1 noname 0.0622 50 H25 1.7131 -3.8708 9.5617 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 10 1 3 2 5 1 4 2 39 1 5 3 15 2 6 4 6 1 7 4 8 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 26 1 12 6 27 1 13 6 28 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 31 1 18 8 32 1 19 9 11 1 20 9 34 1 21 9 35 1 22 10 12 1 23 10 13 2 24 11 36 1 25 11 37 1 26 11 38 1 27 12 14 2 28 12 15 1 29 13 16 1 30 13 40 1 31 14 17 1 32 14 41 1 33 15 18 1 34 16 17 2 35 16 42 1 36 17 43 1 37 18 19 2 38 18 44 1 39 19 20 1 40 19 45 1 41 20 21 2 42 20 22 1 43 21 23 1 44 21 46 1 45 22 24 2 46 22 47 1 47 23 25 2 48 23 48 1 49 24 25 1 50 24 49 1 51 25 50 1 @SUBSTRUCTURE 1 noname 1