@MOLECULE 227496 63 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2905 -0.9482 -1.7375 O.3 1 noname -0.3806 2 C1 -1.4830 -1.2643 -0.9800 C.3 1 noname 0.0548 3 C2 0.4802 0.1280 -1.1346 C.3 1 noname 0.0467 4 C3 -1.0967 -1.7981 0.4269 C.3 1 noname 0.0203 5 C4 0.9028 -0.0510 0.3554 C.3 1 noname -0.0289 6 C5 0.3153 -1.3525 0.9576 C.3 1 noname -0.0407 7 C6 -2.1954 -1.7038 1.5083 C.3 1 noname 0.0151 8 C7 -1.2541 -3.3246 0.4963 C.3 1 noname 0.0151 9 N1 -1.9158 -3.0672 1.7257 N.3 1 noname -0.0589 10 C8 -1.6967 -3.6516 2.9194 C.2 1 noname 0.0822 11 N2 -0.4144 -4.0085 3.1394 N.2 1 noname -0.2687 12 N3 -2.6211 -3.8346 3.8954 N.2 1 noname -0.2606 13 C9 0.0376 -4.5397 4.2889 C.2 1 noname 0.0706 14 C10 -2.1989 -4.3490 5.0770 C.2 1 noname 0.1125 15 N4 1.3588 -4.7845 4.3161 N.3 1 noname -0.0774 16 C11 -0.8813 -4.6979 5.3080 C.2 1 noname -0.0243 17 N5 -2.8954 -4.6193 6.1734 N.3 1 noname 0.0229 18 C12 2.3252 -3.7563 4.7429 C.3 1 noname 0.0366 19 C13 1.6923 -6.0016 3.5932 C.3 1 noname 0.0285 20 N6 -0.7266 -5.1361 6.5454 N.2 1 noname -0.2206 21 C14 -1.9886 -5.0946 7.0568 C.2 1 noname -0.0265 22 C15 3.6865 -3.9498 4.0061 C.3 1 noname 0.0625 23 C16 1.9793 -2.2567 4.5058 C.3 1 noname -0.0469 24 C17 2.4948 -5.5182 2.3549 C.3 1 noname 0.0599 25 C18 -2.2982 -5.5103 8.3664 C.2 1 noname -0.0038 26 O2 3.5440 -4.5450 2.6699 O.3 1 noname -0.3783 27 C19 -1.2891 -6.0068 9.2576 C.2 1 noname -0.0145 28 C20 -3.6496 -5.4465 8.8561 C.2 1 noname -0.0250 29 C21 -1.6334 -6.4142 10.5699 C.2 1 noname -0.0814 30 C22 0.0900 -6.2033 9.1265 C.2 1 noname -0.0316 31 C23 -3.9828 -5.8540 10.1633 C.2 1 noname -0.0407 32 N7 -0.5224 -6.8315 11.1892 N.3 1 noname -0.0765 33 C24 -2.9770 -6.3428 11.0348 C.2 1 noname -0.0372 34 C25 0.5365 -6.7187 10.3494 C.2 1 noname -0.1104 35 H1 -2.0010 -0.3146 -0.8465 H 1 noname 0.0573 36 H2 -1.9649 -2.0761 -1.5248 H 1 noname 0.0573 37 H3 1.4006 0.1444 -1.7183 H 1 noname 0.0566 38 H4 -0.1993 0.9798 -1.1643 H 1 noname 0.0566 39 H5 1.9856 -0.1759 0.3567 H 1 noname 0.0290 40 H6 0.4484 0.7723 0.9065 H 1 noname 0.0290 41 H7 0.1739 -1.1335 2.0160 H 1 noname 0.0275 42 H8 1.0043 -2.1397 0.6513 H 1 noname 0.0275 43 H9 -1.8879 -1.1043 2.3651 H 1 noname 0.0442 44 H10 -3.1907 -1.5759 1.0827 H 1 noname 0.0442 45 H11 -1.9521 -3.7051 -0.2495 H 1 noname 0.0442 46 H12 -0.3048 -3.8334 0.6640 H 1 noname 0.0442 47 H13 -3.8886 -4.4924 6.3053 H 1 noname 0.1559 48 H14 2.2878 -3.9682 5.8114 H 1 noname 0.0492 49 H15 2.3556 -6.5782 4.2378 H 1 noname 0.0459 50 H16 0.7507 -6.4337 3.2541 H 1 noname 0.0459 51 H17 4.0972 -2.9563 3.8264 H 1 noname 0.0582 52 H18 4.2585 -4.6809 4.5775 H 1 noname 0.0582 53 H19 1.8634 -1.7543 5.4661 H 1 noname 0.0247 54 H20 2.7834 -1.7830 3.9426 H 1 noname 0.0247 55 H21 1.0489 -2.1831 3.9426 H 1 noname 0.0247 56 H22 3.0292 -6.3846 1.9652 H 1 noname 0.0580 57 H23 1.7972 -4.9759 1.7167 H 1 noname 0.0580 58 H24 -4.4490 -5.0765 8.2142 H 1 noname 0.0630 59 H25 0.6970 -5.9958 8.2453 H 1 noname 0.0643 60 H26 -5.0176 -5.7911 10.4999 H 1 noname 0.0623 61 H27 -0.4886 -7.1762 12.1379 H 1 noname 0.1522 62 H28 -3.2326 -6.6588 12.0462 H 1 noname 0.0642 63 H29 1.5590 -6.9922 10.6096 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 6 1 9 7 9 1 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 11 13 1 15 12 14 2 16 13 15 1 17 13 16 2 18 14 17 1 19 14 16 1 20 18 15 1 21 15 19 1 22 16 20 1 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 21 2 28 21 25 1 29 22 26 1 30 24 26 1 31 25 27 2 32 25 28 1 33 27 29 1 34 27 30 1 35 28 31 2 36 29 32 1 37 29 33 2 38 30 34 2 39 31 33 1 40 32 34 1 41 2 35 1 42 2 36 1 43 3 37 1 44 3 38 1 45 5 39 1 46 5 40 1 47 6 41 1 48 6 42 1 49 7 43 1 50 7 44 1 51 8 45 1 52 8 46 1 53 17 47 1 54 18 48 1 55 19 49 1 56 19 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 23 55 1 62 24 56 1 63 24 57 1 64 28 58 1 65 30 59 1 66 31 60 1 67 32 61 1 68 33 62 1 69 34 63 1 @SUBSTRUCTURE 1 noname 1