@MOLECULE 444723-13-1 61 64 1 SMALL USER_CHARGES @ATOM 1 C1 3.4277 -7.5140 2.5981 C.3 1 noname -0.0519 2 C2 3.6355 -7.3646 4.1258 C.3 1 noname 0.0032 3 N1 2.6809 -6.5375 4.8474 N.3 1 noname -0.0687 4 C3 2.4806 -6.7216 6.2735 C.3 1 noname 0.0032 5 C4 1.0254 -6.4958 6.7592 C.3 1 noname -0.0519 6 C5 2.0913 -5.4667 4.2231 C.2 1 noname 0.0095 7 O1 1.1234 -5.7300 3.4699 O.2 1 noname -0.2955 8 C6 2.5455 -4.1217 4.3382 C.2 1 noname -0.0318 9 C7 1.6948 -3.0459 3.9903 C.2 1 noname -0.0166 10 C8 2.1823 -1.7311 3.9256 C.2 1 noname -0.0394 11 C9 3.5499 -1.4587 4.1618 C.2 1 noname -0.0121 12 C10 4.3667 -2.5037 4.6424 C.2 1 noname -0.0394 13 C11 3.8708 -3.8179 4.7327 C.2 1 noname -0.0166 14 N2 4.1628 -0.2603 3.9115 N.3 1 noname 0.0298 15 C12 3.9406 0.5509 2.8371 C.2 1 noname 0.0725 16 N3 4.8842 1.4823 2.5134 N.2 1 noname -0.2037 17 C13 4.7444 2.2229 1.3837 C.2 1 noname 0.1009 18 C14 3.6437 2.0622 0.5472 C.2 1 noname 0.0302 19 C15 2.6503 1.1298 0.8897 C.2 1 noname 0.0714 20 N4 2.8501 0.4141 2.0277 N.2 1 noname -0.2058 21 O2 1.5207 0.9146 0.1493 O.3 1 noname -0.2339 22 C16 1.5168 -0.3683 -0.5172 C.3 1 noname 0.0580 23 C17 0.0988 -0.6973 -1.0702 C.3 1 noname -0.0172 24 C18 -0.9368 -0.9683 0.0678 C.3 1 noname -0.0482 25 C19 -2.3398 -1.3362 -0.4861 C.3 1 noname -0.0529 26 C20 -2.2811 -2.5177 -1.4864 C.3 1 noname -0.0533 27 C21 -1.2605 -2.2497 -2.6192 C.3 1 noname -0.0529 28 C22 0.1419 -1.9056 -2.0559 C.3 1 noname -0.0482 29 N5 3.8064 2.8914 -0.4873 N.3 1 noname -0.0084 30 C23 4.9680 3.5427 -0.2923 C.2 1 noname -0.0222 31 N6 5.5574 3.1503 0.8555 N.2 1 noname -0.1889 32 H1 3.3923 -8.5719 2.3379 H 1 noname 0.0243 33 H2 2.4904 -7.0376 2.3106 H 1 noname 0.0243 34 H3 4.2542 -7.0376 2.0706 H 1 noname 0.0243 35 H4 3.4954 -8.3571 4.5539 H 1 noname 0.0432 36 H5 4.5834 -6.8429 4.2578 H 1 noname 0.0432 37 H6 2.7127 -7.7727 6.4451 H 1 noname 0.0432 38 H7 3.0925 -5.9461 6.7342 H 1 noname 0.0432 39 H8 1.0026 -6.4923 7.8489 H 1 noname 0.0243 40 H9 0.6619 -5.5388 6.3850 H 1 noname 0.0243 41 H10 0.3890 -7.2977 6.3850 H 1 noname 0.0243 42 H11 0.6444 -3.2336 3.7680 H 1 noname 0.0631 43 H12 1.4957 -0.9177 3.6909 H 1 noname 0.0639 44 H13 5.3918 -2.2933 4.9472 H 1 noname 0.0639 45 H14 4.5193 -4.6079 5.1116 H 1 noname 0.0631 46 H15 4.8455 0.0561 4.5853 H 1 noname 0.1373 47 H16 2.1874 -0.2497 -1.3683 H 1 noname 0.0575 48 H17 1.7479 -1.0951 0.2616 H 1 noname 0.0575 49 H18 -0.2290 0.1889 -1.6136 H 1 noname 0.0326 50 H19 -0.5820 -1.8510 0.5999 H 1 noname 0.0270 51 H20 -1.0606 -0.0247 0.5992 H 1 noname 0.0270 52 H21 -2.9212 -1.6886 0.3659 H 1 noname 0.0267 53 H22 -2.6786 -0.4718 -1.0570 H 1 noname 0.0267 54 H23 -1.9023 -3.3740 -0.9284 H 1 noname 0.0266 55 H24 -3.2609 -2.5669 -1.9614 H 1 noname 0.0266 56 H25 -1.1513 -3.1892 -3.1609 H 1 noname 0.0267 57 H26 -1.6090 -1.3577 -3.1399 H 1 noname 0.0267 58 H27 0.4517 -2.7696 -1.4681 H 1 noname 0.0270 59 H28 0.7396 -1.5841 -2.9088 H 1 noname 0.0270 60 H29 3.1736 3.0041 -1.2664 H 1 noname 0.1539 61 H30 5.3770 4.2888 -0.9735 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 2 13 8 13 1 14 11 14 1 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 2 21 15 20 1 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 23 28 1 31 18 29 1 32 29 30 1 33 30 31 2 34 17 31 1 35 1 32 1 36 1 33 1 37 1 34 1 38 2 35 1 39 2 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 5 41 1 45 9 42 1 46 10 43 1 47 12 44 1 48 13 45 1 49 14 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 @SUBSTRUCTURE 1 noname 1