@MOLECULE 136390 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.4540 -4.6090 -3.1421 O.2 1 noname -0.2701 2 C1 2.0067 -5.6529 -2.6199 C.2 1 noname 0.0534 3 N1 2.2631 -7.0053 -3.0259 N.3 1 noname -0.0943 4 N2 1.0998 -5.7536 -1.4508 N.3 1 noname -0.0447 5 C2 3.5252 -7.4547 -3.4627 C.2 1 noname 0.0793 6 C3 1.0069 -7.6803 -2.8030 C.3 1 noname 0.0405 7 C4 0.4908 -7.0746 -1.4876 C.3 1 noname 0.0240 8 C5 1.5733 -5.3222 -0.0904 C.3 1 noname 0.0101 9 N3 4.4456 -6.5280 -3.9138 N.2 1 noname -0.1935 10 C6 3.9221 -8.8266 -3.4515 C.2 1 noname 0.0195 11 C7 0.8905 -9.1983 -2.6307 C.3 1 noname -0.0292 12 C8 2.7658 -6.0358 0.6341 C.3 1 noname -0.0256 13 C9 5.6997 -6.8864 -4.3385 C.2 1 noname 0.0183 14 C10 5.2180 -9.1910 -3.8965 C.2 1 noname -0.0355 15 C11 -0.5761 -9.5760 -2.4132 C.3 1 noname -0.0612 16 C12 1.7156 -9.6389 -1.4199 C.3 1 noname -0.0612 17 C13 2.9292 -5.6144 2.1489 C.3 1 noname -0.0365 18 C14 4.0720 -5.9282 -0.2251 C.3 1 noname -0.0365 19 N4 6.0501 -8.1906 -4.3236 N.3 1 noname -0.0607 20 C15 6.7723 -6.1238 -4.7997 C.2 1 noname 0.0610 21 C16 4.3694 -5.3264 2.6449 C.3 1 noname -0.0045 22 C17 5.0313 -4.7945 0.1947 C.3 1 noname -0.0045 23 N5 7.2583 -8.3156 -4.7602 N.2 1 noname -0.2973 24 C18 6.8582 -4.6907 -4.9385 C.2 1 noname -0.0277 25 C19 7.7477 -7.0950 -5.0713 C.2 1 noname 0.0443 26 N6 5.3368 -4.7675 1.6495 N.3 1 noname -0.3166 27 C20 8.0531 -4.0547 -5.4334 C.2 1 noname -0.0256 28 C21 5.7168 -3.9087 -4.5511 C.2 1 noname -0.0256 29 C22 8.0787 -2.6453 -5.6071 C.2 1 noname -0.0241 30 C23 5.7291 -2.5068 -4.7136 C.2 1 noname -0.0241 31 C24 6.8924 -1.9006 -5.2847 C.2 1 noname -0.0118 32 C25 6.7761 -0.5436 -5.6747 C.2 1 noname -0.0332 33 N7 5.8547 0.3385 -5.2386 N.2 1 noname -0.2368 34 N8 7.4921 0.0372 -6.6556 N.3 1 noname -0.0439 35 C26 5.9683 1.4595 -5.9596 C.2 1 noname 0.0067 36 C27 7.0071 1.2665 -6.8608 C.2 1 noname -0.0813 37 H1 0.5313 -7.4995 -3.7670 H 1 noname 0.0493 38 H2 0.9044 -7.6420 -0.6538 H 1 noname 0.0452 39 H3 -0.5865 -6.9294 -1.5669 H 1 noname 0.0452 40 H4 1.9159 -4.3015 -0.2602 H 1 noname 0.0439 41 H5 0.7060 -5.5076 0.5433 H 1 noname 0.0439 42 H6 3.2345 -9.5971 -3.1026 H 1 noname 0.0670 43 H7 1.2645 -9.6965 -3.5251 H 1 noname 0.0314 44 H8 2.5288 -7.0981 0.6930 H 1 noname 0.0317 45 H9 5.5688 -10.2229 -3.9100 H 1 noname 0.0815 46 H10 -0.7829 -9.6292 -1.3443 H 1 noname 0.0234 47 H11 -1.2170 -8.8220 -2.8702 H 1 noname 0.0234 48 H12 -0.7731 -10.5458 -2.8702 H 1 noname 0.0234 49 H13 1.7449 -10.7276 -1.3769 H 1 noname 0.0234 50 H14 2.7303 -9.2514 -1.5113 H 1 noname 0.0234 51 H15 1.2594 -9.2514 -0.5089 H 1 noname 0.0234 52 H16 2.4065 -4.6629 2.2459 H 1 noname 0.0283 53 H17 2.6028 -6.4772 2.7295 H 1 noname 0.0283 54 H18 4.6230 -6.8520 -0.0487 H 1 noname 0.0283 55 H19 3.7466 -5.6718 -1.2333 H 1 noname 0.0283 56 H20 4.2737 -4.5438 3.3976 H 1 noname 0.0428 57 H21 4.7898 -6.2949 2.9160 H 1 noname 0.0428 58 H22 5.9850 -4.9998 -0.2914 H 1 noname 0.0428 59 H23 4.5093 -3.8581 -0.0026 H 1 noname 0.0428 60 H24 8.7481 -6.9246 -5.4692 H 1 noname 0.0864 61 H25 6.2086 -4.3663 1.9641 H 1 noname 0.1222 62 H26 8.9393 -4.6408 -5.6767 H 1 noname 0.0629 63 H27 4.8315 -4.3843 -4.1291 H 1 noname 0.0629 64 H28 8.9782 -2.1520 -5.9755 H 1 noname 0.0630 65 H29 4.8684 -1.9118 -4.4081 H 1 noname 0.0630 66 H30 8.2647 -0.3800 -7.1546 H 1 noname 0.1537 67 H31 5.3447 2.3452 -5.8382 H 1 noname 0.0853 68 H32 7.3811 1.9663 -7.6081 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 12 18 1 19 13 19 1 20 13 20 2 21 14 19 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 26 1 29 23 25 2 30 24 27 2 31 24 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 2 42 6 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 15 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 16 51 1 57 17 52 1 58 17 53 1 59 18 54 1 60 18 55 1 61 21 56 1 62 21 57 1 63 22 58 1 64 22 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 28 63 1 69 29 64 1 70 30 65 1 71 34 66 1 72 35 67 1 73 36 68 1 @SUBSTRUCTURE 1 noname 1