@MOLECULE 50315750 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 11.1716 -4.0264 0.1211 O.2 1 noname -0.2544 2 C1 11.2683 -5.2650 -0.0169 C.2 1 noname 0.1203 3 N1 12.5673 -5.8436 -0.0201 N.3 1 noname -0.1231 4 N2 10.0885 -6.0130 -0.1606 N.3 1 noname -0.1235 5 C2 13.7692 -5.1994 0.1673 C.2 1 noname -0.0014 6 C3 8.8777 -5.4273 -0.1220 C.2 1 noname -0.0039 7 C4 14.9252 -6.0349 0.0670 C.2 1 noname -0.0005 8 C5 13.8742 -3.7912 0.4488 C.2 1 noname -0.0005 9 C6 7.8686 -6.3798 0.2330 C.2 1 noname -0.0219 10 C7 8.5896 -4.0203 -0.3590 C.2 1 noname -0.0219 11 C8 16.2108 -5.4440 0.2506 C.2 1 noname 0.0047 12 C9 15.1546 -3.2285 0.6269 C.2 1 noname 0.0047 13 C10 6.5293 -5.9160 0.3746 C.2 1 noname -0.0124 14 C11 7.2507 -3.5836 -0.2134 C.2 1 noname -0.0124 15 N3 16.2389 -4.0806 0.5180 N.2 1 noname -0.2542 16 C12 6.2355 -4.5320 0.1602 C.2 1 noname -0.0181 17 C13 4.8898 -4.0803 0.3177 C.2 1 noname 0.0639 18 N4 4.6254 -2.7557 0.1402 N.2 1 noname -0.2679 19 N5 3.8153 -4.8914 0.5944 N.2 1 noname -0.2572 20 C14 3.4042 -2.1837 0.1674 C.2 1 noname 0.0414 21 C15 2.5551 -4.3816 0.6561 C.2 1 noname 0.0868 22 N6 3.3488 -0.8723 -0.1578 N.3 1 noname -0.0896 23 C16 2.3121 -3.0277 0.4398 C.2 1 noname -0.0393 24 N7 1.3682 -4.9716 0.8910 N.3 1 noname -0.0059 25 C17 3.3787 0.1346 0.8822 C.3 1 noname 0.0281 26 C18 3.4812 -0.5708 -1.5629 C.3 1 noname 0.0281 27 C19 0.9470 -2.7927 0.5332 C.2 1 noname -0.0288 28 C20 0.3932 -4.0395 0.8280 C.2 1 noname -0.1028 29 C21 1.1145 -6.3398 1.1734 C.3 1 noname -0.0410 30 C22 4.2471 1.3665 0.4672 C.3 1 noname 0.0599 31 C23 4.8130 0.2223 -1.7332 C.3 1 noname 0.0599 32 C24 1.2288 -7.2164 -0.0871 C.3 1 noname 0.0144 33 O2 5.1913 1.0945 -0.6181 O.3 1 noname -0.3786 34 N8 0.9141 -8.6222 0.2067 N.3 1 noname -0.3017 35 C25 0.7064 -9.3342 -1.0555 C.3 1 noname -0.0017 36 C26 2.0853 -9.3249 0.7363 C.3 1 noname -0.0017 37 C27 0.7654 -10.8075 -0.6518 C.3 1 noname -0.0392 38 C28 1.7331 -10.7995 0.5332 C.3 1 noname -0.0392 39 H1 12.6464 -6.8385 -0.1752 H 1 noname 0.1385 40 H2 10.1118 -7.0134 -0.2973 H 1 noname 0.1385 41 H3 14.8283 -7.0997 -0.1451 H 1 noname 0.0655 42 H4 12.9916 -3.1563 0.5263 H 1 noname 0.0655 43 H5 8.1135 -7.4301 0.3912 H 1 noname 0.0639 44 H6 9.3633 -3.3060 -0.6406 H 1 noname 0.0639 45 H7 17.1381 -6.0136 0.1889 H 1 noname 0.0839 46 H8 15.3013 -2.1700 0.8417 H 1 noname 0.0839 47 H9 5.7366 -6.6138 0.6445 H 1 noname 0.0630 48 H10 7.0058 -2.5355 -0.3859 H 1 noname 0.0630 49 H11 2.3467 0.4730 0.9745 H 1 noname 0.0459 50 H12 3.8713 -0.3486 1.7260 H 1 noname 0.0459 51 H13 3.5821 -1.5310 -2.0689 H 1 noname 0.0459 52 H14 2.6500 0.0901 -1.8088 H 1 noname 0.0459 53 H15 0.4272 -1.8433 0.4042 H 1 noname 0.0644 54 H16 -0.6628 -4.2569 0.9882 H 1 noname 0.0792 55 H17 1.9114 -6.6348 1.8560 H 1 noname 0.0486 56 H18 0.0761 -6.3673 1.5035 H 1 noname 0.0486 57 H19 3.5668 2.1126 0.0564 H 1 noname 0.0580 58 H20 4.8772 1.6150 1.3212 H 1 noname 0.0580 59 H21 5.6125 -0.5175 -1.7740 H 1 noname 0.0580 60 H22 4.6621 0.9083 -2.5667 H 1 noname 0.0580 61 H23 0.4575 -6.8838 -0.7818 H 1 noname 0.0447 62 H24 2.2756 -7.2092 -0.3908 H 1 noname 0.0447 63 H25 -0.3040 -9.1060 -1.3950 H 1 noname 0.0430 64 H26 1.5596 -9.1141 -1.6971 H 1 noname 0.0430 65 H27 2.9320 -9.0763 0.0965 H 1 noname 0.0430 66 H28 2.1322 -9.1208 1.8060 H 1 noname 0.0430 67 H29 -0.2188 -11.0983 -0.2846 H 1 noname 0.0280 68 H30 1.2297 -11.3640 -1.4659 H 1 noname 0.0280 69 H31 2.6406 -11.3191 0.2255 H 1 noname 0.0280 70 H32 1.1847 -11.1351 1.4133 H 1 noname 0.0280 @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 35 37 1 42 36 38 1 43 37 38 1 44 3 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 13 47 1 53 14 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 35 63 1 69 35 64 1 70 36 65 1 71 36 66 1 72 37 67 1 73 37 68 1 74 38 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1