@MOLECULE 50300073 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 2.8098 0.0756 6.2676 O.2 1 noname -0.2519 2 C1 2.9583 -0.8035 5.3915 C.2 1 noname 0.0511 3 O2 3.4124 -2.0278 5.7339 O.3 1 noname -0.2003 4 N1 2.6668 -0.5306 4.1123 N.3 1 noname -0.0283 5 C2 3.1339 -2.5533 7.0234 C.3 1 noname 0.0549 6 C3 2.8488 -1.5934 3.0686 C.3 1 noname 0.0099 7 C4 2.1629 0.8333 3.7429 C.3 1 noname 0.0099 8 C5 3.7575 -3.9445 7.1527 C.3 1 noname -0.0409 9 C6 3.0397 -1.0641 1.6231 C.3 1 noname -0.0190 10 C7 1.3475 0.8684 2.4247 C.3 1 noname -0.0190 11 C8 2.1517 0.1816 1.2727 C.3 1 noname 0.0498 12 N2 2.9226 1.1080 0.5020 N.3 1 noname 0.0477 13 N3 3.5060 2.2031 0.9157 N.2 1 noname -0.2883 14 C9 3.1446 0.9537 -0.8090 C.2 1 noname 0.1132 15 C10 4.1270 2.8423 -0.1035 C.2 1 noname 0.0336 16 N4 2.7995 -0.0341 -1.6865 N.2 1 noname -0.2425 17 C11 3.8867 2.0459 -1.2188 C.2 1 noname -0.0164 18 C12 3.1561 0.0257 -3.0081 C.2 1 noname 0.0746 19 C13 4.2568 2.1166 -2.5726 C.2 1 noname 0.0578 20 N5 3.8561 1.1231 -3.3940 N.2 1 noname -0.2580 21 C14 2.8675 -0.9733 -3.9879 C.2 1 noname -0.0184 22 N6 5.0889 3.0213 -3.1140 N.3 1 noname -0.0849 23 C15 3.3510 -0.8494 -5.3490 C.2 1 noname -0.0118 24 C16 2.0794 -2.1131 -3.6103 C.2 1 noname -0.0118 25 C17 4.6160 4.2768 -3.6407 C.3 1 noname 0.0365 26 C18 6.4396 2.5778 -3.3403 C.3 1 noname 0.0284 27 C19 3.0438 -1.8426 -6.3219 C.2 1 noname -0.0222 28 C20 1.7626 -3.1164 -4.5720 C.2 1 noname -0.0222 29 C21 5.2726 4.6581 -5.0184 C.3 1 noname 0.0625 30 C22 3.0950 4.2234 -3.7981 C.3 1 noname -0.0469 31 C23 6.7071 2.5217 -4.8754 C.3 1 noname 0.0599 32 C24 2.2480 -2.9619 -5.9091 C.2 1 noname -0.0033 33 O3 6.0789 3.6032 -5.6498 O.3 1 noname -0.3783 34 N7 1.9463 -3.9031 -6.8139 N.3 1 noname -0.1343 35 C25 1.8253 -3.5746 -8.1074 C.2 1 noname 0.0382 36 O4 1.5438 -4.4526 -8.9515 O.2 1 noname -0.2747 37 N8 2.0059 -2.3050 -8.4960 N.3 1 noname -0.0587 38 C26 1.8786 -1.9594 -9.8571 C.3 1 noname 0.0011 39 C27 2.1323 -0.4604 -10.0285 C.3 1 noname -0.0521 40 H1 3.6411 -1.8895 7.7236 H 1 noname 0.0570 41 H2 2.0503 -2.6638 7.0646 H 1 noname 0.0570 42 H3 3.7798 -2.0933 3.3357 H 1 noname 0.0437 43 H4 1.9118 -2.1504 3.0681 H 1 noname 0.0437 44 H5 1.4721 1.1077 4.5401 H 1 noname 0.0437 45 H6 3.0579 1.4302 3.5677 H 1 noname 0.0437 46 H7 3.8700 -4.1956 8.2074 H 1 noname 0.0254 47 H8 3.1112 -4.6785 6.6715 H 1 noname 0.0254 48 H9 4.7355 -3.9505 6.6715 H 1 noname 0.0254 49 H10 4.0728 -0.7204 1.5720 H 1 noname 0.0299 50 H11 2.6999 -1.8682 0.9704 H 1 noname 0.0299 51 H12 0.4594 0.2596 2.5945 H 1 noname 0.0299 52 H13 1.2443 1.9190 2.1532 H 1 noname 0.0299 53 H14 1.3646 -0.1567 0.5989 H 1 noname 0.0528 54 H15 4.6868 3.7755 -0.0410 H 1 noname 0.0865 55 H16 3.9569 0.0065 -5.6464 H 1 noname 0.0630 56 H17 1.7193 -2.2174 -2.5868 H 1 noname 0.0630 57 H18 4.9154 4.9864 -2.8695 H 1 noname 0.0492 58 H19 7.0756 3.3524 -2.9119 H 1 noname 0.0459 59 H20 6.4811 1.5609 -2.9500 H 1 noname 0.0459 60 H21 3.4048 -1.7494 -7.3461 H 1 noname 0.0639 61 H22 1.1627 -3.9822 -4.2914 H 1 noname 0.0639 62 H23 4.4561 4.8247 -5.7210 H 1 noname 0.0582 63 H24 5.9887 5.4546 -4.8162 H 1 noname 0.0582 64 H25 2.6282 4.2070 -2.8133 H 1 noname 0.0247 65 H26 2.7554 5.1020 -4.3466 H 1 noname 0.0247 66 H27 2.8179 3.3231 -4.3466 H 1 noname 0.0247 67 H28 7.7776 2.6735 -5.0137 H 1 noname 0.0580 68 H29 6.2336 1.6118 -5.2440 H 1 noname 0.0580 69 H30 1.8101 -4.8600 -6.5210 H 1 noname 0.1384 70 H31 2.2320 -1.6270 -7.7824 H 1 noname 0.1323 71 H32 2.6758 -2.4996 -10.3677 H 1 noname 0.0430 72 H33 0.8370 -2.1587 -10.1091 H 1 noname 0.0430 73 H34 2.2118 0.0091 -9.0480 H 1 noname 0.0243 74 H35 3.0605 -0.3097 -10.5798 H 1 noname 0.0243 75 H36 1.3055 -0.0126 -10.5798 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 2 35 28 32 1 36 29 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 11 53 1 58 15 54 1 59 23 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 30 66 1 71 31 67 1 72 31 68 1 73 34 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 79 39 75 1 @SUBSTRUCTURE 1 noname 1