@MOLECULE 50315741 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 10.9604 -3.9516 0.5588 O.2 1 noname -0.2543 2 C1 11.1919 -5.1239 0.1920 C.2 1 noname 0.1210 3 N1 12.5329 -5.4993 0.0798 N.3 1 noname -0.1180 4 N2 10.0870 -5.9353 -0.0673 N.3 1 noname -0.1235 5 C2 13.4975 -4.5786 0.3477 C.2 1 noname 0.0128 6 C3 8.8526 -5.3763 -0.0254 C.2 1 noname -0.0039 7 C4 14.8129 -5.0701 0.2472 C.2 1 noname 0.0221 8 C5 13.3258 -3.1815 0.7195 C.2 1 noname -0.0159 9 C6 7.8833 -6.3357 0.3739 C.2 1 noname -0.0219 10 C7 8.5434 -3.9891 -0.3094 C.2 1 noname -0.0219 11 N3 15.8432 -4.1958 0.5086 N.2 1 noname -0.2473 12 C8 14.3932 -2.2879 0.9873 C.2 1 noname -0.0194 13 C9 6.5433 -5.9002 0.5077 C.2 1 noname -0.0124 14 C10 7.2180 -3.5632 -0.1653 C.2 1 noname -0.0124 15 C11 15.6705 -2.8717 0.8616 C.2 1 noname -0.0041 16 C12 6.2292 -4.5248 0.2436 C.2 1 noname -0.0181 17 C13 4.8904 -4.0869 0.3651 C.2 1 noname 0.0639 18 N4 4.6005 -2.7791 0.1527 N.2 1 noname -0.2679 19 N5 3.8399 -4.9164 0.6529 N.2 1 noname -0.2572 20 C14 3.3648 -2.2459 0.1572 C.2 1 noname 0.0414 21 C15 2.5726 -4.4399 0.6942 C.2 1 noname 0.0868 22 N6 3.3078 -0.9549 -0.2012 N.3 1 noname -0.0896 23 C16 2.2872 -3.1061 0.4369 C.2 1 noname -0.0393 24 N7 1.4186 -5.0777 0.9372 N.3 1 noname -0.0059 25 C17 3.3753 0.0634 0.8286 C.3 1 noname 0.0281 26 C18 3.4647 -0.7141 -1.6192 C.3 1 noname 0.0281 27 C19 0.9149 -2.9210 0.4956 C.2 1 noname -0.0288 28 C20 0.4122 -4.1840 0.8189 C.2 1 noname -0.1028 29 C21 1.2795 -6.4432 1.2600 C.3 1 noname -0.0410 30 C22 4.1326 1.3281 0.3272 C.3 1 noname 0.0599 31 C23 4.8338 0.0059 -1.7683 C.3 1 noname 0.0599 32 C24 1.1105 -7.2564 -0.0250 C.3 1 noname 0.0138 33 O2 5.0594 1.0638 -0.7781 O.3 1 noname -0.3786 34 N8 0.9663 -8.6722 0.3097 N.3 1 noname -0.3077 35 C25 0.8048 -9.4492 -0.9181 C.3 1 noname -0.0136 36 C26 2.1588 -9.1285 1.0219 C.3 1 noname -0.0136 37 H1 12.8040 -6.4329 -0.1939 H 1 noname 0.1385 38 H2 10.1799 -6.9176 -0.2832 H 1 noname 0.1385 39 H3 15.0285 -6.1029 -0.0264 H 1 noname 0.0856 40 H4 12.3190 -2.7724 0.8041 H 1 noname 0.0640 41 H5 8.1587 -7.3718 0.5710 H 1 noname 0.0639 42 H6 9.3006 -3.2728 -0.6284 H 1 noname 0.0639 43 H7 14.2448 -1.2444 1.2653 H 1 noname 0.0639 44 H8 5.7705 -6.6082 0.8074 H 1 noname 0.0630 45 H9 6.9652 -2.5217 -0.3640 H 1 noname 0.0630 46 H10 16.5630 -2.2735 1.0453 H 1 noname 0.0839 47 H11 2.3397 0.3496 1.0123 H 1 noname 0.0459 48 H12 3.9679 -0.3811 1.6281 H 1 noname 0.0459 49 H13 3.5306 -1.6931 -2.0938 H 1 noname 0.0459 50 H14 2.6724 -0.0221 -1.9049 H 1 noname 0.0459 51 H15 0.3605 -1.9978 0.3270 H 1 noname 0.0644 52 H16 -0.6375 -4.4409 0.9614 H 1 noname 0.0792 53 H17 2.2253 -6.7285 1.7207 H 1 noname 0.0486 54 H18 0.3530 -6.5120 1.8300 H 1 noname 0.0486 55 H19 3.3851 2.0006 -0.0938 H 1 noname 0.0580 56 H20 4.7681 1.6642 1.1464 H 1 noname 0.0580 57 H21 5.6060 -0.7352 -1.5622 H 1 noname 0.0580 58 H22 4.8172 0.5235 -2.7274 H 1 noname 0.0580 59 H23 0.1666 -6.9581 -0.4811 H 1 noname 0.0446 60 H24 2.0388 -7.1746 -0.5903 H 1 noname 0.0446 61 H25 0.8359 -10.5128 -0.6817 H 1 noname 0.0394 62 H26 -0.1533 -9.2071 -1.3779 H 1 noname 0.0394 63 H27 1.6115 -9.2071 -1.6101 H 1 noname 0.0394 64 H28 1.9876 -9.0630 2.0964 H 1 noname 0.0394 65 H29 2.3708 -10.1626 0.7502 H 1 noname 0.0394 66 H30 3.0070 -8.5002 0.7502 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 35 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1