@MOLECULE 76967443 74 75 1 SMALL USER_CHARGES @ATOM 1 P1 18.9588 3.2326 -3.7614 P 1 noname 0.0158 2 P2 10.7304 9.7874 -17.2550 P 1 noname 0.0158 3 O1 11.5224 2.3851 -5.8190 O.3 1 noname -0.2767 4 O2 13.2366 11.6326 -10.1250 O.3 1 noname -0.2767 5 O3 12.2587 10.1877 -7.4128 O.3 1 noname -0.2148 6 O4 15.3701 7.2119 -4.6036 O.3 1 noname -0.2148 7 O5 15.5811 5.0939 -5.3399 O.2 1 noname -0.2507 8 O6 14.1488 9.4143 -8.3625 O.2 1 noname -0.2507 9 O7 17.4318 3.1140 -3.9222 O.3 1 noname -0.1500 10 O8 10.9354 10.1103 -15.7632 O.3 1 noname -0.1500 11 O9 9.2239 9.6697 -17.5524 O.3 1 noname -0.1644 12 O10 19.2893 3.7057 -2.3336 O.3 1 noname -0.1644 13 O11 19.5046 4.2514 -4.7790 O.3 1 noname -0.1644 14 O12 11.4258 8.4553 -17.5921 O.3 1 noname -0.1644 15 O13 19.5671 1.9483 -3.9944 O.2 1 noname -0.1964 16 O14 11.2970 10.8410 -18.0564 O.2 1 noname -0.1964 17 N1 13.9440 5.4788 -7.7630 N.3 1 noname -0.2883 18 N2 13.0833 8.1925 -10.4007 N.3 1 noname -0.2883 19 N3 12.0685 11.6773 -13.5657 N.2 1 noname -0.2442 20 N4 14.9347 1.7056 -4.6957 N.2 1 noname -0.2442 21 C1 13.8939 7.1378 -9.7556 C.3 1 noname 0.0120 22 C2 13.2226 6.0004 -8.9363 C.3 1 noname 0.0120 23 C3 14.1405 9.0610 -10.9823 C.3 1 noname 0.0267 24 C4 13.0122 4.3871 -7.3451 C.3 1 noname 0.0267 25 C5 12.1428 8.8780 -9.4613 C.3 1 noname 0.0852 26 C6 14.2415 6.5485 -6.7449 C.3 1 noname 0.0852 27 C7 13.6460 3.3084 -6.5426 C.2 1 noname -0.0005 28 C8 13.5510 10.0333 -11.9209 C.2 1 noname -0.0005 29 C9 12.8895 2.4044 -5.7505 C.2 1 noname 0.0298 30 C10 13.0518 11.2622 -11.4259 C.2 1 noname 0.0298 31 C11 15.0512 3.2455 -6.5093 C.2 1 noname -0.0100 32 C12 13.3197 9.6585 -13.2605 C.2 1 noname -0.0100 33 C13 15.1135 6.2412 -5.5060 C.2 1 noname 0.1422 34 C14 12.9024 9.5067 -8.3846 C.2 1 noname 0.1422 35 C15 15.6843 2.5409 -5.4685 C.2 1 noname -0.0003 36 C16 12.5699 10.5259 -14.0791 C.2 1 noname -0.0003 37 C17 13.5953 1.5776 -4.8395 C.2 1 noname 0.0298 38 C18 12.2772 12.0676 -12.2862 C.2 1 noname 0.0298 39 C19 12.3249 10.2188 -15.4888 C.3 1 noname 0.1046 40 C20 17.1268 2.6776 -5.2393 C.3 1 noname 0.1046 41 C21 12.9587 0.5526 -4.0201 C.3 1 noname 0.0431 42 C22 11.6544 13.3226 -11.8611 C.3 1 noname 0.0431 43 H1 14.6818 7.5986 -9.1597 H 1 noname 0.0444 44 H2 14.4985 6.6801 -10.5386 H 1 noname 0.0444 45 H3 12.2206 6.3095 -8.6389 H 1 noname 0.0444 46 H4 13.0365 5.1682 -9.6153 H 1 noname 0.0444 47 H5 12.1795 4.8143 -6.7864 H 1 noname 0.0482 48 H6 12.5398 3.9261 -8.2125 H 1 noname 0.0482 49 H7 14.6539 9.5939 -10.1820 H 1 noname 0.0482 50 H8 14.8021 8.3895 -11.5296 H 1 noname 0.0482 51 H9 13.3098 7.0162 -6.4265 H 1 noname 0.0539 52 H10 14.7415 7.3720 -7.2548 H 1 noname 0.0539 53 H11 11.4526 8.1469 -9.0402 H 1 noname 0.0539 54 H12 11.5803 9.6394 -10.0017 H 1 noname 0.0539 55 H13 15.6078 3.7809 -7.1880 H 1 noname 0.0647 56 H14 13.6493 8.7552 -13.6249 H 1 noname 0.0647 57 H15 17.6169 1.7225 -5.4282 H 1 noname 0.0645 58 H16 17.5540 3.3814 -5.9537 H 1 noname 0.0645 59 H17 12.8207 9.2835 -15.7484 H 1 noname 0.0645 60 H18 12.6802 11.0306 -16.1236 H 1 noname 0.0645 61 H19 10.5725 13.2464 -11.9700 H 1 noname 0.0296 62 H20 11.9017 13.5157 -10.8173 H 1 noname 0.0296 63 H21 12.2171 1.0162 -3.3697 H 1 noname 0.0296 64 H22 13.7132 0.0528 -3.4126 H 1 noname 0.0296 65 H23 12.4703 -0.1772 -4.6658 H 1 noname 0.0296 66 H24 12.0251 14.1400 -12.4796 H 1 noname 0.0296 67 H25 11.1743 1.7031 -5.2073 H 1 noname 0.2182 68 H26 14.1963 11.6872 -9.9340 H 1 noname 0.2182 69 H27 16.2088 7.2005 -4.0968 H 1 noname 0.2213 70 H28 12.6386 10.2305 -6.5104 H 1 noname 0.2213 71 H29 18.8754 4.5797 -2.1750 H 1 noname 0.2283 72 H30 8.8383 8.9527 -17.0069 H 1 noname 0.2283 73 H31 19.0906 5.1254 -4.6205 H 1 noname 0.2283 74 H32 11.0401 7.7383 -17.0467 H 1 noname 0.2283 @BOND 1 1 9 1 2 1 12 1 3 1 13 1 4 1 15 2 5 2 10 1 6 2 11 1 7 2 14 1 8 2 16 2 9 3 29 1 10 3 67 1 11 4 30 1 12 4 68 1 13 5 34 1 14 5 70 1 15 6 33 1 16 6 69 1 17 7 33 2 18 8 34 2 19 9 40 1 20 10 39 1 21 11 72 1 22 12 71 1 23 13 73 1 24 14 74 1 25 17 22 1 26 17 24 1 27 17 26 1 28 18 21 1 29 18 23 1 30 18 25 1 31 19 36 2 32 19 38 1 33 20 35 2 34 20 37 1 35 21 22 1 36 21 43 1 37 21 44 1 38 22 45 1 39 22 46 1 40 23 28 1 41 23 49 1 42 23 50 1 43 24 27 1 44 24 47 1 45 24 48 1 46 25 34 1 47 25 53 1 48 25 54 1 49 26 33 1 50 26 51 1 51 26 52 1 52 27 29 1 53 27 31 2 54 28 30 1 55 28 32 2 56 29 37 2 57 30 38 2 58 31 35 1 59 31 55 1 60 32 36 1 61 32 56 1 62 35 40 1 63 36 39 1 64 37 41 1 65 38 42 1 66 39 59 1 67 39 60 1 68 40 57 1 69 40 58 1 70 41 63 1 71 41 64 1 72 41 65 1 73 42 61 1 74 42 62 1 75 42 66 1 @SUBSTRUCTURE 1 noname 1