@MOLECULE 136402 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6347 -6.4441 4.8198 O.2 1 noname -0.2701 2 C1 -0.4446 -7.6046 4.3960 C.2 1 noname 0.0536 3 N1 -1.2549 -8.4665 3.5905 N.3 1 noname -0.0943 4 N2 0.6747 -8.5231 4.5603 N.3 1 noname -0.0440 5 C2 -1.8681 -7.9544 2.4577 C.2 1 noname 0.0793 6 C3 -1.1569 -9.8144 4.1302 C.3 1 noname 0.0405 7 C4 0.2825 -9.9266 4.6292 C.3 1 noname 0.0240 8 C5 2.0920 -8.1345 4.4770 C.3 1 noname 0.0199 9 N3 -2.1080 -6.6013 2.3863 N.2 1 noname -0.1934 10 C6 -2.2472 -8.7554 1.3281 C.2 1 noname 0.0195 11 C7 -1.3776 -11.0659 3.2588 C.3 1 noname -0.0292 12 C8 2.6042 -7.9925 3.0266 C.3 1 noname 0.0117 13 C9 -2.6725 -6.0225 1.3003 C.2 1 noname 0.0193 14 C10 -2.8381 -8.1391 0.2061 C.2 1 noname -0.0355 15 C11 -1.2058 -12.3212 4.1164 C.3 1 noname -0.0612 16 C12 -0.3550 -11.0818 2.1208 C.3 1 noname -0.0612 17 N4 4.0151 -7.6359 2.9477 N.3 1 noname -0.2993 18 N5 -3.0232 -6.7879 0.2471 N.3 1 noname -0.0601 19 C13 -2.9829 -4.6914 1.0243 C.2 1 noname 0.0611 20 C14 4.4327 -7.6176 1.5609 C.3 1 noname 0.0247 21 C15 4.3336 -6.2588 3.3550 C.3 1 noname 0.0009 22 N6 -3.5407 -6.0476 -0.6720 N.2 1 noname -0.2973 23 C16 -2.7506 -3.5512 1.8453 C.2 1 noname -0.0157 24 C17 -3.5456 -4.7677 -0.2624 C.2 1 noname 0.0443 25 C18 5.8211 -7.0181 1.6723 C.3 1 noname 0.0711 26 C19 5.7348 -6.0126 2.8197 C.3 1 noname -0.0126 27 C20 -3.1231 -2.2400 1.3767 C.2 1 noname -0.0226 28 C21 -2.1149 -3.7312 3.1211 C.2 1 noname -0.0226 29 O2 6.7516 -8.0377 2.0054 O.3 1 noname -0.3799 30 C22 -2.8970 -1.1138 2.2012 C.2 1 noname -0.0105 31 C23 -1.8792 -2.6176 3.9494 C.2 1 noname -0.0105 32 C24 8.0517 -7.4762 2.1098 C.3 1 noname 0.0360 33 C25 -2.2982 -1.3309 3.4826 C.2 1 noname -0.0068 34 C26 -2.2781 -0.2984 4.4319 C.2 1 noname 0.0894 35 N7 -1.6041 -0.3155 5.5942 N.2 1 noname -0.2830 36 N8 -3.1323 0.7333 4.4459 N.2 1 noname -0.1855 37 N9 -2.0572 0.6394 6.3282 N.3 1 noname -0.0100 38 C27 -3.0016 1.3052 5.6476 C.2 1 noname -0.0112 39 H1 -2.0024 -9.8025 4.8181 H 1 noname 0.0493 40 H2 0.8762 -10.4818 3.9029 H 1 noname 0.0452 41 H3 0.2810 -10.2284 5.6766 H 1 noname 0.0452 42 H4 2.1399 -7.1430 4.9273 H 1 noname 0.0449 43 H5 2.6390 -8.9638 4.9254 H 1 noname 0.0449 44 H6 -2.0861 -9.8334 1.3222 H 1 noname 0.0670 45 H7 -2.3833 -11.0519 2.8387 H 1 noname 0.0314 46 H8 2.5390 -8.9786 2.5666 H 1 noname 0.0444 47 H9 2.0771 -7.1481 2.5826 H 1 noname 0.0444 48 H10 -3.1464 -8.6975 -0.6776 H 1 noname 0.0815 49 H11 -1.2431 -12.0486 5.1711 H 1 noname 0.0234 50 H12 -2.0077 -13.0254 3.8946 H 1 noname 0.0234 51 H13 -0.2442 -12.7840 3.8946 H 1 noname 0.0234 52 H14 -0.1193 -12.1132 1.8585 H 1 noname 0.0234 53 H15 -0.7706 -10.5718 1.2518 H 1 noname 0.0234 54 H16 0.5534 -10.5718 2.4415 H 1 noname 0.0234 55 H17 4.5165 -8.6511 1.2246 H 1 noname 0.0457 56 H18 3.7855 -6.9216 1.0272 H 1 noname 0.0457 57 H19 3.6452 -5.5980 2.8281 H 1 noname 0.0431 58 H20 4.3762 -6.2450 4.4440 H 1 noname 0.0431 59 H21 -3.9338 -3.9445 -0.8623 H 1 noname 0.0864 60 H22 6.1927 -6.5990 0.7372 H 1 noname 0.0616 61 H23 5.7677 -5.0074 2.3993 H 1 noname 0.0306 62 H24 6.4500 -6.3056 3.5883 H 1 noname 0.0306 63 H25 -3.5771 -2.0998 0.3957 H 1 noname 0.0629 64 H26 -1.8090 -4.7200 3.4632 H 1 noname 0.0629 65 H27 -3.1740 -0.1157 1.8618 H 1 noname 0.0630 66 H28 -1.3910 -2.7466 4.9154 H 1 noname 0.0630 67 H29 8.3151 -7.3625 3.1614 H 1 noname 0.0529 68 H30 8.7719 -8.1347 1.6240 H 1 noname 0.0529 69 H31 8.0662 -6.5006 1.6240 H 1 noname 0.0529 70 H32 -1.7317 0.8308 7.2649 H 1 noname 0.1766 71 H33 -3.5665 2.1644 6.0093 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 2 20 14 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 1 28 22 24 2 29 23 27 2 30 23 28 1 31 25 29 1 32 25 26 1 33 27 30 1 34 28 31 2 35 29 32 1 36 30 33 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 38 1 44 6 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 14 48 1 54 15 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 16 54 1 60 20 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 31 66 1 72 32 67 1 73 32 68 1 74 32 69 1 75 37 70 1 76 38 71 1 @SUBSTRUCTURE 1 noname 1