@MOLECULE 178325 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3513 2.2722 -7.5955 F 1 noname -0.1580 2 C1 0.8670 1.9687 -7.2549 C.2 1 noname 0.0539 3 C2 1.6715 1.2422 -8.1250 C.2 1 noname 0.0417 4 C3 1.3642 2.3708 -6.0207 C.2 1 noname 0.0296 5 N1 1.1922 0.8545 -9.3148 N.3 1 noname -0.1227 6 C4 2.9732 0.9179 -7.7610 C.2 1 noname -0.0114 7 C5 2.6660 2.0465 -5.6567 C.2 1 noname -0.0140 8 C6 2.0213 0.7164 -10.3584 C.2 1 noname 0.0398 9 C7 3.4704 1.3201 -6.5269 C.2 1 noname -0.0241 10 C8 3.1632 2.4487 -4.4225 C.2 1 noname 0.0740 11 O1 1.5741 0.3548 -11.4683 O.2 1 noname -0.2744 12 N2 3.3297 0.9660 -10.2123 N.3 1 noname -0.0585 13 N3 2.3515 2.5980 -3.3465 N.2 1 noname -0.2347 14 C9 4.5202 2.7167 -4.2356 C.2 1 noname 0.0430 15 C10 4.2021 0.8206 -11.3104 C.3 1 noname 0.0011 16 C11 2.7739 2.9912 -2.1071 C.2 1 noname 0.1041 17 C12 5.3573 2.5622 -5.4357 C.2 1 noname 0.0384 18 C13 5.0132 3.0755 -2.9575 C.2 1 noname 0.1077 19 C14 5.6287 1.1641 -10.8773 C.3 1 noname -0.0521 20 N4 4.1164 3.1967 -1.9250 N.2 1 noname -0.2059 21 N5 1.8198 3.1750 -1.1088 N.3 1 noname -0.0527 22 O2 5.3995 1.5271 -6.1352 O.2 1 noname -0.2883 23 N6 6.1376 3.7775 -5.7091 N.3 1 noname -0.0608 24 O3 6.3674 3.2369 -2.6453 O.3 1 noname -0.2253 25 C15 0.5226 3.7469 -1.4948 C.3 1 noname 0.0325 26 C16 2.1104 2.7555 0.2706 C.3 1 noname 0.0325 27 C17 7.4017 3.5917 -4.9947 C.3 1 noname 0.0353 28 C18 5.7513 4.8849 -6.4918 C.3 1 noname 0.0034 29 C19 7.2545 4.0176 -3.4998 C.3 1 noname 0.0843 30 C20 -0.3000 4.3016 -0.2707 C.3 1 noname 0.0713 31 C21 1.1273 3.4223 1.3147 C.3 1 noname 0.0713 32 C22 6.1795 4.6579 -7.9430 C.3 1 noname -0.0519 33 C23 8.6393 4.1025 -2.8549 C.3 1 noname -0.0342 34 C24 6.6122 5.4051 -3.5561 C.3 1 noname -0.0342 35 O4 0.6334 4.6721 0.7708 O.3 1 noname -0.3721 36 C25 -1.1426 3.2241 0.4358 C.3 1 noname -0.0229 37 C26 -0.1897 2.6438 1.5027 C.3 1 noname -0.0229 38 H1 0.7334 2.9405 -5.3383 H 1 noname 0.0660 39 H2 0.2060 0.6664 -9.4249 H 1 noname 0.1386 40 H3 3.6041 0.3483 -8.4434 H 1 noname 0.0640 41 H4 4.4912 1.0658 -6.2414 H 1 noname 0.0630 42 H5 3.6497 1.2558 -9.2992 H 1 noname 0.1323 43 H6 4.1703 -0.2385 -11.5659 H 1 noname 0.0430 44 H7 3.8786 1.5664 -12.0365 H 1 noname 0.0430 45 H8 5.6847 1.1776 -9.7888 H 1 noname 0.0243 46 H9 6.3173 0.4145 -11.2673 H 1 noname 0.0243 47 H10 5.9006 2.1450 -11.2673 H 1 noname 0.0243 48 H11 0.7740 4.5978 -2.1280 H 1 noname 0.0462 49 H12 -0.0371 2.9073 -1.9070 H 1 noname 0.0462 50 H13 1.9222 1.6819 0.2820 H 1 noname 0.0462 51 H14 3.1116 3.1355 0.4734 H 1 noname 0.0462 52 H15 7.5909 2.5185 -5.0159 H 1 noname 0.0465 53 H16 8.1043 4.2785 -5.4667 H 1 noname 0.0465 54 H17 4.6619 4.8968 -6.4569 H 1 noname 0.0433 55 H18 6.3185 5.7283 -6.0981 H 1 noname 0.0433 56 H19 -0.9058 5.1385 -0.6182 H 1 noname 0.0616 57 H20 1.6782 3.5524 2.2463 H 1 noname 0.0616 58 H21 6.2381 3.5878 -8.1414 H 1 noname 0.0243 59 H22 5.4492 5.1122 -8.6126 H 1 noname 0.0243 60 H23 7.1564 5.1122 -8.1088 H 1 noname 0.0243 61 H24 8.5359 4.0961 -1.7698 H 1 noname 0.0260 62 H25 9.2388 3.2476 -3.1677 H 1 noname 0.0260 63 H26 9.1299 5.0242 -3.1677 H 1 noname 0.0260 64 H27 6.4438 5.7689 -2.5425 H 1 noname 0.0260 65 H28 7.2753 6.0913 -4.0829 H 1 noname 0.0260 66 H29 5.6600 5.3436 -4.0829 H 1 noname 0.0260 67 H30 -1.9611 3.7250 0.9528 H 1 noname 0.0294 68 H31 -1.3554 2.4376 -0.2883 H 1 noname 0.0294 69 H32 0.0009 1.6013 1.2479 H 1 noname 0.0294 70 H33 -0.5909 2.9007 2.4831 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 35 1 41 36 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 9 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 36 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1