@MOLECULE 50315752 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 10.9617 -3.9141 0.5516 O.2 1 noname -0.2544 2 C1 11.2278 -5.0918 0.2278 C.2 1 noname 0.1203 3 N1 12.6005 -5.4250 0.1362 N.3 1 noname -0.1231 4 N2 10.1393 -5.9330 -0.0034 N.3 1 noname -0.1235 5 C2 13.5438 -4.4702 0.3811 C.2 1 noname -0.0014 6 C3 8.8985 -5.3858 0.0298 C.2 1 noname -0.0039 7 C4 14.8665 -4.9964 0.2811 C.2 1 noname -0.0005 8 C5 13.2754 -3.0728 0.7102 C.2 1 noname -0.0005 9 C6 7.9394 -6.3481 0.4559 C.2 1 noname -0.0219 10 C7 8.5644 -4.0109 -0.2946 C.2 1 noname -0.0219 11 C8 15.9387 -4.0959 0.5186 C.2 1 noname 0.0047 12 C9 14.3614 -2.1981 0.9422 C.2 1 noname 0.0047 13 C10 6.5998 -5.9294 0.5714 C.2 1 noname -0.0124 14 C11 7.2346 -3.5941 -0.1653 C.2 1 noname -0.0124 15 N3 15.5949 -2.7942 0.8240 N.2 1 noname -0.2542 16 C12 6.2652 -4.5608 0.2680 C.2 1 noname -0.0181 17 C13 4.9131 -4.1435 0.3792 C.2 1 noname 0.0639 18 N4 4.6101 -2.8474 0.1309 N.2 1 noname -0.2679 19 N5 3.8828 -4.9729 0.6917 N.2 1 noname -0.2572 20 C14 3.3581 -2.3341 0.1251 C.2 1 noname 0.0414 21 C15 2.5994 -4.5187 0.7232 C.2 1 noname 0.0868 22 N6 3.2851 -1.0562 -0.2677 N.3 1 noname -0.0896 23 C16 2.2973 -3.1976 0.4270 C.2 1 noname -0.0393 24 N7 1.4575 -5.1665 0.9865 N.3 1 noname -0.0059 25 C17 3.3477 -0.0111 0.7366 C.3 1 noname 0.0281 26 C18 3.4409 -0.8567 -1.6928 C.3 1 noname 0.0281 27 C19 0.9179 -3.0317 0.4808 C.2 1 noname -0.0288 28 C20 0.4370 -4.2921 0.8422 C.2 1 noname -0.1028 29 C21 1.3402 -6.5236 1.3508 C.3 1 noname -0.0411 30 C22 4.0717 1.2554 0.1904 C.3 1 noname 0.0599 31 C23 4.8037 -0.1293 -1.8598 C.3 1 noname 0.0599 32 C24 1.1832 -7.3780 0.0914 C.3 1 noname 0.0115 33 O2 5.0018 0.9730 -0.9099 O.3 1 noname -0.3786 34 N8 1.0616 -8.7851 0.4691 N.3 1 noname -0.3138 35 C25 0.9115 -9.6015 -0.7344 C.3 1 noname 0.0080 36 C26 0.7842 -11.0741 -0.3391 C.3 1 noname 0.0102 37 N9 0.6341 -11.8905 -1.5426 N.3 1 noname -0.3080 38 C27 0.5125 -13.2976 -1.1649 C.3 1 noname -0.0136 39 C28 -0.5659 -11.4749 -2.2669 C.3 1 noname -0.0136 40 H1 12.9106 -6.3550 -0.1069 H 1 noname 0.1385 41 H2 10.2474 -6.9195 -0.1912 H 1 noname 0.1385 42 H3 15.0502 -6.0420 0.0338 H 1 noname 0.0655 43 H4 12.2608 -2.6812 0.7830 H 1 noname 0.0655 44 H5 8.2223 -7.3751 0.6869 H 1 noname 0.0639 45 H6 9.3107 -3.2928 -0.6345 H 1 noname 0.0639 46 H7 16.9863 -4.3926 0.4683 H 1 noname 0.0839 47 H8 14.2554 -1.1427 1.1935 H 1 noname 0.0839 48 H9 5.8417 -6.6460 0.8874 H 1 noname 0.0630 49 H10 6.9658 -2.5624 -0.3920 H 1 noname 0.0630 50 H11 2.3097 0.2592 0.9300 H 1 noname 0.0459 51 H12 3.9618 -0.4233 1.5372 H 1 noname 0.0459 52 H13 3.5165 -1.8487 -2.1382 H 1 noname 0.0459 53 H14 2.6431 -0.1806 -2.0002 H 1 noname 0.0459 54 H15 0.3464 -2.1244 0.2852 H 1 noname 0.0644 55 H16 -0.6085 -4.5610 0.9932 H 1 noname 0.0792 56 H17 2.2907 -6.7798 1.8189 H 1 noname 0.0486 57 H18 0.4153 -6.5896 1.9237 H 1 noname 0.0486 58 H19 3.3066 1.8946 -0.2503 H 1 noname 0.0580 59 H20 4.7013 1.6345 0.9954 H 1 noname 0.0580 60 H21 5.5819 -0.8520 -1.6142 H 1 noname 0.0580 61 H22 4.7919 0.3466 -2.8403 H 1 noname 0.0580 62 H23 0.2343 -7.1085 -0.3725 H 1 noname 0.0444 63 H24 2.1097 -7.2988 -0.4773 H 1 noname 0.0444 64 H25 1.0786 -9.1385 1.4151 H 1 noname 0.1223 65 H26 -0.0334 -9.2995 -1.1861 H 1 noname 0.0441 66 H27 1.8420 -9.4897 -1.2910 H 1 noname 0.0441 67 H28 1.7291 -11.3761 0.1126 H 1 noname 0.0443 68 H29 -0.1463 -11.1858 0.2174 H 1 noname 0.0443 69 H30 0.5051 -13.3828 -0.0782 H 1 noname 0.0394 70 H31 -0.4158 -13.7029 -1.5674 H 1 noname 0.0394 71 H32 1.3575 -13.8562 -1.5674 H 1 noname 0.0394 72 H33 -1.3452 -11.2049 -1.5543 H 1 noname 0.0394 73 H34 -0.3323 -10.6139 -2.8933 H 1 noname 0.0394 74 H35 -0.9148 -12.2958 -2.8933 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 35 36 1 41 36 37 1 42 37 38 1 43 37 39 1 44 3 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 13 48 1 53 14 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 38 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 78 39 74 1 @SUBSTRUCTURE 1 noname 1