@MOLECULE DB06936 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3235 0.2264 -1.3931 O.2 1 noname -0.2904 2 C1 -2.8668 -0.9440 -1.3993 C.2 1 noname 0.0474 3 N1 -1.6033 -1.2553 -1.0955 N.3 1 noname -0.0715 4 C2 -3.7552 -2.0940 -1.5893 C.3 1 noname 0.0906 5 C3 -0.6213 -0.3492 -0.6431 C.3 1 noname 0.0278 6 N2 -4.9174 -2.2529 -0.7616 N.3 1 noname -0.0618 7 C4 -4.2825 -2.2088 -3.0196 C.3 1 noname -0.0274 8 C5 0.6595 -0.3490 -1.3859 C.2 1 noname -0.0443 9 C6 -5.3708 -1.6445 0.4175 C.2 1 noname 0.0453 10 C7 -5.6973 -3.2751 -1.3748 C.3 1 noname 0.0067 11 C8 -5.3588 -3.2800 -2.8748 C.3 1 noname -0.0379 12 C9 1.6551 -1.3428 -1.0632 C.2 1 noname -0.0439 13 C10 0.8697 0.6920 -2.3584 C.2 1 noname -0.0439 14 O2 -6.5242 -1.8905 0.8508 O.2 1 noname -0.2945 15 C11 -4.6663 -0.6262 1.2567 C.3 1 noname 0.0217 16 C12 2.8944 -1.2852 -1.7559 C.2 1 noname -0.0343 17 C13 2.1189 0.7241 -3.0399 C.2 1 noname -0.0343 18 C14 -3.4200 -1.1534 1.9991 C.3 1 noname -0.0427 19 C15 3.1363 -0.2616 -2.7438 C.2 1 noname -0.0251 20 C16 -2.7959 -0.0204 2.8162 C.3 1 noname -0.0466 21 C17 4.3606 -0.2510 -3.4459 C.2 1 noname -0.0768 22 C18 -1.5604 -0.5430 3.5521 C.3 1 noname -0.0627 23 C19 -3.8151 0.4960 3.8337 C.3 1 noname -0.0627 24 N3 4.6443 0.6043 -4.3566 N.2 1 noname -0.2746 25 N4 5.3199 -1.1481 -3.2391 N.3 1 noname -0.1374 26 H1 -1.3775 -2.2325 -1.2146 H 1 noname 0.1314 27 H2 -3.0605 -2.8539 -1.2316 H 1 noname 0.0568 28 H3 -1.0668 0.6329 -0.8016 H 1 noname 0.0483 29 H4 -0.3887 -0.6855 0.3673 H 1 noname 0.0483 30 H5 -4.7678 -1.2691 -3.2835 H 1 noname 0.0288 31 H6 -3.4860 -2.6063 -3.6487 H 1 noname 0.0288 32 H7 -5.3535 -4.2140 -0.9409 H 1 noname 0.0436 33 H8 -6.7368 -2.9687 -1.2572 H 1 noname 0.0436 34 H9 -6.2399 -2.9418 -3.4201 H 1 noname 0.0280 35 H10 -4.9051 -4.2416 -3.1146 H 1 noname 0.0280 36 H11 1.4758 -2.1162 -0.3163 H 1 noname 0.0626 37 H12 0.1030 1.4365 -2.5731 H 1 noname 0.0626 38 H13 -4.3070 0.1226 0.5508 H 1 noname 0.0361 39 H14 -5.3855 -0.3480 2.0271 H 1 noname 0.0361 40 H15 3.6602 -2.0270 -1.5293 H 1 noname 0.0630 41 H16 2.2957 1.4998 -3.7850 H 1 noname 0.0630 42 H17 -3.7682 -1.8986 2.7143 H 1 noname 0.0274 43 H18 -2.6897 -1.4280 1.2380 H 1 noname 0.0274 44 H19 -2.5052 0.7912 2.1492 H 1 noname 0.0297 45 H20 -1.7223 -0.4745 4.6279 H 1 noname 0.0233 46 H21 -1.3862 -1.5831 3.2764 H 1 noname 0.0233 47 H22 -0.6927 0.0562 3.2764 H 1 noname 0.0233 48 H23 -3.4475 0.3098 4.8428 H 1 noname 0.0233 49 H24 -3.9598 1.5670 3.6916 H 1 noname 0.0233 50 H25 -4.7642 -0.0208 3.6916 H 1 noname 0.0233 51 H26 4.9079 0.1201 -5.2029 H 1 noname 0.1888 52 H27 5.0868 -2.1277 -3.1606 H 1 noname 0.1257 53 H28 6.2817 -0.8500 -3.1606 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 7 30 1 32 7 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 20 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 @SUBSTRUCTURE 1 noname 1