@MOLECULE 178374 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 6.0163 -1.7644 -1.1344 F 1 noname -0.1579 2 C1 4.7763 -1.8282 -1.5226 C.2 1 noname 0.0542 3 C2 4.3659 -2.7940 -2.5251 C.2 1 noname 0.0417 4 C3 3.8082 -0.9595 -0.9758 C.2 1 noname 0.0296 5 N1 5.1747 -3.7566 -3.0302 N.3 1 noname -0.1106 6 C4 3.0435 -2.8531 -3.0497 C.2 1 noname -0.0111 7 C5 2.4567 -1.0534 -1.4649 C.2 1 noname -0.0137 8 C6 6.1931 -4.2687 -2.2237 C.2 1 noname 0.1289 9 C7 2.0907 -1.9553 -2.5230 C.2 1 noname -0.0241 10 C8 1.4746 -0.2002 -0.8691 C.2 1 noname 0.0740 11 O1 6.3284 -3.8302 -1.0610 O.2 1 noname -0.2527 12 N2 7.0581 -5.2514 -2.6804 N.3 1 noname -0.0874 13 N3 1.9288 1.0104 -0.4905 N.2 1 noname -0.2345 14 C9 0.0905 -0.4445 -0.6377 C.2 1 noname 0.0432 15 C10 8.2445 -5.4230 -2.0411 C.2 1 noname 0.1027 16 C11 1.1902 1.9962 0.0608 C.2 1 noname 0.1043 17 C12 -0.5762 -1.7104 -0.9978 C.2 1 noname 0.0385 18 C13 -0.6792 0.5442 0.0490 C.2 1 noname 0.1077 19 N4 9.0182 -6.4375 -2.4170 N.2 1 noname -0.1239 20 C14 8.8837 -4.6477 -1.0538 C.2 1 noname 0.0775 21 N5 -0.1130 1.7439 0.3397 N.2 1 noname -0.2057 22 N6 1.8722 3.1094 0.4415 N.3 1 noname -0.0512 23 O2 -0.8509 -2.0757 -2.1613 O.2 1 noname -0.2883 24 N7 -0.8682 -2.4778 0.2264 N.3 1 noname -0.0608 25 O3 -1.9916 0.3743 0.4437 O.3 1 noname -0.2253 26 O4 10.1776 -6.2066 -1.8828 O.3 1 noname -0.3086 27 C15 10.1727 -5.1288 -1.0701 C.2 1 noname 0.0970 28 C16 1.8611 3.5818 1.8418 C.3 1 noname 0.0380 29 C17 2.7365 3.7004 -0.5730 C.3 1 noname 0.0299 30 C18 -2.1318 -2.0648 0.8779 C.3 1 noname 0.0353 31 C19 -0.0319 -3.4979 0.7246 C.3 1 noname 0.0034 32 C20 -2.1340 -0.6307 1.4701 C.3 1 noname 0.0843 33 C21 3.2222 4.2652 2.2254 C.3 1 noname 0.0625 34 C22 1.6066 2.5375 2.9555 C.3 1 noname -0.0468 35 C23 4.1891 3.5874 -0.0322 C.3 1 noname 0.0600 36 C24 0.9922 -2.8932 1.6872 C.3 1 noname -0.0519 37 C25 -3.4381 -0.3970 2.2353 C.3 1 noname -0.0342 38 C26 -0.9061 -0.5203 2.3762 C.3 1 noname -0.0342 39 O5 4.3562 3.8603 1.3947 O.3 1 noname -0.3783 40 H1 4.0936 -0.2433 -0.2053 H 1 noname 0.0660 41 H2 5.0236 -4.0810 -3.9747 H 1 noname 0.1386 42 H3 2.7691 -3.5631 -3.8299 H 1 noname 0.0640 43 H4 1.0797 -1.9586 -2.9303 H 1 noname 0.0630 44 H5 6.8264 -5.8362 -3.4706 H 1 noname 0.1401 45 H6 8.4754 -3.8581 -0.4231 H 1 noname 0.0679 46 H7 11.0342 -4.7285 -0.5357 H 1 noname 0.0925 47 H8 0.9892 4.2316 1.7662 H 1 noname 0.0493 48 H9 2.6480 3.0700 -1.4577 H 1 noname 0.0459 49 H10 2.4700 4.7560 -0.6271 H 1 noname 0.0459 50 H11 -2.8686 -2.0680 0.0747 H 1 noname 0.0465 51 H12 -2.2416 -2.7469 1.7210 H 1 noname 0.0465 52 H13 -0.6876 -4.1555 1.2952 H 1 noname 0.0433 53 H14 0.5034 -3.8819 -0.1438 H 1 noname 0.0433 54 H15 3.1113 5.3317 2.0293 H 1 noname 0.0582 55 H16 3.4834 3.9193 3.2256 H 1 noname 0.0582 56 H17 1.7013 1.5338 2.5410 H 1 noname 0.0247 57 H18 2.3372 2.6716 3.7532 H 1 noname 0.0247 58 H19 0.6020 2.6716 3.3566 H 1 noname 0.0247 59 H20 4.4824 2.5432 -0.1411 H 1 noname 0.0580 60 H21 4.7671 4.3699 -0.5239 H 1 noname 0.0580 61 H22 0.6786 -3.0783 2.7146 H 1 noname 0.0243 62 H23 1.9662 -3.3516 1.5164 H 1 noname 0.0243 63 H24 1.0612 -1.8189 1.5164 H 1 noname 0.0243 64 H25 -3.2419 -0.4322 3.3070 H 1 noname 0.0260 65 H26 -3.8438 0.5799 1.9721 H 1 noname 0.0260 66 H27 -4.1578 -1.1722 1.9721 H 1 noname 0.0260 67 H28 -1.2206 -0.5486 3.4194 H 1 noname 0.0260 68 H29 -0.2317 -1.3531 2.1773 H 1 noname 0.0260 69 H30 -0.3912 0.4197 2.1773 H 1 noname 0.0260 @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 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 27 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 35 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 9 43 1 48 12 44 1 49 20 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1