@MOLECULE 50400333 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.7781 11.1315 0.5140 O.2 1 noname -0.2747 2 C1 4.9993 10.2029 0.2077 C.2 1 noname 0.0382 3 N1 3.8131 10.0935 0.8213 N.3 1 noname -0.1344 4 N2 5.3507 9.3169 -0.7341 N.3 1 noname -0.0587 5 C2 2.9783 9.0980 0.4931 C.2 1 noname -0.0044 6 C3 6.7104 9.0002 -0.9319 C.3 1 noname 0.0011 7 C4 3.0123 8.5902 -0.8449 C.2 1 noname -0.0225 8 C5 2.0932 8.5904 1.4949 C.2 1 noname -0.0225 9 C6 6.8359 7.9713 -2.0573 C.3 1 noname -0.0521 10 C7 2.1259 7.5231 -1.1887 C.2 1 noname -0.0130 11 C8 1.2161 7.5244 1.1325 C.2 1 noname -0.0130 12 C9 1.2281 6.9741 -0.2036 C.2 1 noname -0.0187 13 C10 0.3271 5.9220 -0.5547 C.2 1 noname 0.0611 14 N3 -0.5332 5.4538 0.3761 N.2 1 noname -0.2328 15 N4 0.2060 5.3972 -1.8074 N.2 1 noname -0.2497 16 C11 -1.5302 4.5752 0.1462 C.2 1 noname 0.0397 17 C12 -0.7575 4.5036 -2.1376 C.2 1 noname 0.0198 18 N5 -2.3076 4.3127 1.2335 N.3 1 noname -0.0908 19 C13 -1.7022 4.0650 -1.1553 C.2 1 noname -0.0009 20 C14 -0.8308 4.0877 -3.5445 C.3 1 noname 0.0494 21 C15 -2.0911 3.1691 2.1253 C.3 1 noname 0.0365 22 C16 -3.2940 5.3302 1.5261 C.3 1 noname 0.0284 23 C17 -2.8480 3.1691 -1.4559 C.3 1 noname 0.0351 24 N6 -2.1213 3.5310 -3.8969 N.3 1 noname -0.0328 25 C18 -2.3079 3.5523 3.6212 C.3 1 noname 0.0625 26 C19 -0.7280 2.4332 2.0397 C.3 1 noname -0.0469 27 C20 -3.0720 5.8588 2.9773 C.3 1 noname 0.0599 28 C21 -3.0596 2.9112 -2.9599 C.3 1 noname 0.0111 29 C22 -2.5261 3.6275 -5.2032 C.2 1 noname 0.1515 30 O2 -2.3053 4.9908 3.8677 O.3 1 noname -0.3783 31 O3 -1.9426 4.3895 -6.1760 O.3 1 noname -0.3311 32 N7 -3.6417 3.0835 -5.7212 N.2 1 noname -0.1396 33 C23 -2.7333 4.2505 -7.2518 C.2 1 noname 0.0967 34 N8 -3.7557 3.4502 -6.9456 N.2 1 noname -0.1395 35 C24 -2.5096 4.8764 -8.5518 C.3 1 noname 0.0842 36 H1 3.5482 10.7613 1.5312 H 1 noname 0.1384 37 H2 4.6108 8.8991 -1.2801 H 1 noname 0.1323 38 H3 7.1770 9.9271 -1.2653 H 1 noname 0.0430 39 H4 7.0350 8.5297 -0.0037 H 1 noname 0.0430 40 H5 3.6968 9.0060 -1.5843 H 1 noname 0.0639 41 H6 2.0872 9.0032 2.5037 H 1 noname 0.0639 42 H7 6.7891 6.9664 -1.6378 H 1 noname 0.0243 43 H8 6.0195 8.1073 -2.7666 H 1 noname 0.0243 44 H9 7.7885 8.1073 -2.5693 H 1 noname 0.0243 45 H10 2.1346 7.1273 -2.2043 H 1 noname 0.0630 46 H11 0.5317 7.1274 1.8821 H 1 noname 0.0630 47 H12 -0.7266 4.9957 -4.1385 H 1 noname 0.0502 48 H13 -0.1143 3.2746 -3.6616 H 1 noname 0.0502 49 H14 -2.8552 2.5189 1.6992 H 1 noname 0.0492 50 H15 -3.0862 6.1455 0.8332 H 1 noname 0.0459 51 H16 -4.2569 4.8205 1.4949 H 1 noname 0.0459 52 H17 -2.5834 2.2098 -1.0110 H 1 noname 0.0331 53 H18 -3.7292 3.7073 -1.1066 H 1 noname 0.0331 54 H19 -3.3133 3.2298 3.8919 H 1 noname 0.0582 55 H20 -1.4476 3.1777 4.1757 H 1 noname 0.0582 56 H21 -0.3588 2.2339 3.0458 H 1 noname 0.0247 57 H22 -0.8565 1.4912 1.5066 H 1 noname 0.0247 58 H23 -0.0109 3.0575 1.5066 H 1 noname 0.0247 59 H24 -2.4595 6.7564 2.8924 H 1 noname 0.0580 60 H25 -4.0556 5.9123 3.4440 H 1 noname 0.0580 61 H26 -2.9075 1.8419 -3.1064 H 1 noname 0.0439 62 H27 -4.0183 3.3649 -3.2113 H 1 noname 0.0439 63 H28 -2.3793 4.1036 -9.3094 H 1 noname 0.0318 64 H29 -3.3684 5.4963 -8.8091 H 1 noname 0.0318 65 H30 -1.6142 5.4963 -8.5073 H 1 noname 0.0318 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 28 1 32 25 30 1 33 27 30 1 34 29 31 1 35 29 32 2 36 31 33 1 37 32 34 1 38 33 35 1 39 33 34 2 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1