@MOLECULE 50349621 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6851 -10.5613 -5.7819 O.2 1 noname -0.2544 2 C1 -1.5499 -10.1264 -6.5728 C.2 1 noname 0.1202 3 N1 -1.6425 -8.8102 -6.8067 N.3 1 noname -0.1234 4 N2 -2.3843 -10.9763 -7.1867 N.3 1 noname -0.1232 5 C2 -0.8080 -7.9603 -6.1928 C.2 1 noname -0.0020 6 C3 -2.2917 -12.2925 -6.9528 C.2 1 noname -0.0050 7 C4 -0.3081 -8.3037 -4.8945 C.2 1 noname -0.0215 8 C5 -0.4515 -6.7465 -6.8589 C.2 1 noname -0.0215 9 C6 -3.1573 -13.1742 -7.5896 C.2 1 noname -0.0197 10 C7 -1.3301 -12.7761 -6.0733 C.2 1 noname -0.0197 11 C8 0.5796 -7.3900 -4.2541 C.2 1 noname -0.0104 12 C9 0.4394 -5.8386 -6.2061 C.2 1 noname -0.0104 13 C10 -3.0613 -14.5394 -7.3470 C.2 1 noname -0.0095 14 C11 -1.2341 -14.1414 -5.8307 C.2 1 noname -0.0095 15 C12 0.9636 -6.1444 -4.9124 C.2 1 noname -0.0177 16 C13 -2.0997 -15.0231 -6.4675 C.2 1 noname -0.0108 17 C14 1.8617 -5.1997 -4.3140 C.2 1 noname 0.0919 18 C15 -2.0036 -16.3884 -6.2248 C.2 1 noname 0.0134 19 N3 2.2775 -3.9848 -4.8059 N.2 1 noname -0.2032 20 N4 2.3453 -5.5552 -3.1046 N.2 1 noname -0.2215 21 O2 -1.1389 -16.8233 -5.4339 O.2 1 noname -0.2952 22 N5 -2.8381 -17.2383 -6.8388 N.3 1 noname -0.0693 23 C16 3.1243 -3.1570 -4.1231 C.2 1 noname 0.1320 24 C17 3.1710 -4.7690 -2.3743 C.2 1 noname 0.1087 25 C18 -2.7407 -18.6232 -6.5926 C.3 1 noname 0.0186 26 C19 -3.8135 -16.7477 -7.7309 C.3 1 noname -0.0054 27 O3 3.5099 -1.9737 -4.6462 O.3 1 noname -0.2063 28 N6 3.5697 -3.5616 -2.8951 N.2 1 noname -0.1900 29 N7 3.5324 -5.2670 -1.1743 N.3 1 noname -0.0525 30 C20 -1.7714 -19.2525 -7.5954 C.3 1 noname 0.0109 31 C21 4.6948 -2.1561 -5.4072 C.3 1 noname 0.0456 32 C22 4.9235 -5.4459 -0.8479 C.3 1 noname 0.0296 33 C23 2.5289 -5.8396 -0.3066 C.3 1 noname 0.0296 34 N8 -1.6704 -20.6885 -7.3402 N.3 1 noname -0.3080 35 C24 5.2479 -6.8094 -0.1067 C.3 1 noname 0.0600 36 C25 2.7566 -7.3893 -0.2164 C.3 1 noname 0.0600 37 C26 -0.7443 -21.2898 -8.2983 C.3 1 noname -0.0136 38 C27 -1.1770 -20.9085 -5.9816 C.3 1 noname -0.0136 39 O4 4.1644 -7.8056 -0.0789 O.3 1 noname -0.3786 40 H1 -2.3412 -8.4588 -7.4458 H 1 noname 0.1385 41 H2 -3.0831 -10.6249 -7.8258 H 1 noname 0.1385 42 H3 -0.5955 -9.2352 -4.4070 H 1 noname 0.0639 43 H4 -0.8517 -6.5175 -7.8465 H 1 noname 0.0639 44 H5 -3.9114 -12.7949 -8.2793 H 1 noname 0.0639 45 H6 -0.6514 -12.0848 -5.5739 H 1 noname 0.0639 46 H7 0.9631 -7.6427 -3.2656 H 1 noname 0.0630 47 H8 0.7208 -4.9075 -6.6980 H 1 noname 0.0630 48 H9 -3.7401 -15.2308 -7.8464 H 1 noname 0.0631 49 H10 -0.4800 -14.5207 -5.1410 H 1 noname 0.0631 50 H11 -2.3037 -18.7094 -5.5978 H 1 noname 0.0449 51 H12 -3.7365 -19.0215 -6.7868 H 1 noname 0.0449 52 H13 -4.6458 -16.3291 -7.1650 H 1 noname 0.0399 53 H14 -3.3746 -15.9723 -8.3587 H 1 noname 0.0399 54 H15 -4.1743 -17.5625 -8.3587 H 1 noname 0.0399 55 H16 -2.2141 -19.1542 -8.5866 H 1 noname 0.0443 56 H17 -0.7812 -18.8421 -7.3975 H 1 noname 0.0443 57 H18 5.5423 -2.2866 -4.7342 H 1 noname 0.0536 58 H19 4.5904 -3.0405 -6.0357 H 1 noname 0.0536 59 H20 4.8613 -1.2813 -6.0357 H 1 noname 0.0536 60 H21 5.4182 -5.4734 -1.8188 H 1 noname 0.0459 61 H22 5.1349 -4.6345 -0.1514 H 1 noname 0.0459 62 H23 2.7155 -5.4090 0.6772 H 1 noname 0.0459 63 H24 1.5769 -5.6628 -0.8072 H 1 noname 0.0459 64 H25 6.0369 -7.2987 -0.6779 H 1 noname 0.0580 65 H26 5.4060 -6.5671 0.9442 H 1 noname 0.0580 66 H27 2.2847 -7.7235 0.7076 H 1 noname 0.0580 67 H28 2.4427 -7.8098 -1.1717 H 1 noname 0.0580 68 H29 0.0508 -21.8060 -7.7603 H 1 noname 0.0394 69 H30 -1.2812 -22.0023 -8.9246 H 1 noname 0.0394 70 H31 -0.3119 -20.5094 -8.9246 H 1 noname 0.0394 71 H32 -1.1072 -21.9791 -5.7894 H 1 noname 0.0394 72 H33 -0.1915 -20.4552 -5.8751 H 1 noname 0.0394 73 H34 -1.8646 -20.4552 -5.2675 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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 27 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 32 35 1 38 33 36 1 39 34 37 1 40 34 38 1 41 35 39 1 42 36 39 1 43 3 40 1 44 4 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 38 73 1 @SUBSTRUCTURE 1 noname 1