@MOLECULE 178313 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1408 -1.9620 2.0306 O.2 1 noname -0.2883 2 C1 0.3229 -1.7616 0.8872 C.2 1 noname 0.0383 3 N1 0.3456 -2.7384 -0.2119 N.3 1 noname -0.0608 4 C2 0.9387 -0.5046 0.4159 C.2 1 noname 0.0422 5 C3 1.5968 -3.5276 -0.2177 C.3 1 noname 0.0353 6 C4 -0.6978 -2.9026 -1.1460 C.3 1 noname 0.0034 7 C5 2.3453 -0.5292 0.2114 C.2 1 noname 0.1076 8 C6 0.1789 0.6855 0.1367 C.2 1 noname 0.0738 9 C7 2.8682 -2.7162 -0.5952 C.3 1 noname 0.0843 10 C8 -0.4600 -1.9805 -2.3435 C.3 1 noname -0.0519 11 O2 3.1553 -1.6516 0.3417 O.3 1 noname -0.2253 12 N2 2.9784 0.6281 -0.1276 N.2 1 noname -0.2067 13 N3 0.9399 1.7388 -0.2116 N.2 1 noname -0.2354 14 C9 -1.2705 0.9590 0.1605 C.2 1 noname -0.0278 15 C10 4.0695 -3.6600 -0.6786 C.3 1 noname -0.0342 16 C11 2.5761 -2.0474 -1.9400 C.3 1 noname -0.0342 17 C12 2.2889 1.7829 -0.3202 C.2 1 noname 0.1041 18 C13 -1.8086 2.2793 -0.1093 C.2 1 noname -0.0201 19 C14 -2.2134 -0.0945 0.4494 C.2 1 noname -0.0201 20 N4 2.8536 2.9888 -0.6023 N.3 1 noname -0.0512 21 C15 -3.2159 2.5429 -0.0772 C.2 1 noname -0.0253 22 C16 -3.6166 0.1199 0.4955 C.2 1 noname -0.0253 23 C17 3.7662 3.1561 -1.7120 C.3 1 noname 0.0380 24 C18 2.3977 4.1532 0.1297 C.3 1 noname 0.0299 25 C19 -4.0839 1.4471 0.2313 C.2 1 noname -0.0065 26 C20 3.5205 4.4815 -2.5271 C.3 1 noname 0.0625 27 C21 3.6547 1.9525 -2.6499 C.3 1 noname -0.0468 28 C22 1.6632 5.1004 -0.8744 C.3 1 noname 0.0600 29 N5 -5.4035 1.6758 0.2751 N.3 1 noname -0.1350 30 O3 2.3037 5.2282 -2.1867 O.3 1 noname -0.3783 31 C23 -6.1824 0.9512 1.0899 C.2 1 noname 0.0382 32 O4 -7.4134 1.1645 1.1308 O.2 1 noname -0.2747 33 N6 -5.6416 -0.0019 1.8611 N.3 1 noname -0.0587 34 C24 -6.4611 -0.7643 2.7185 C.3 1 noname 0.0011 35 C25 -5.6013 -1.7746 3.4807 C.3 1 noname -0.0521 36 H1 1.7266 -3.8489 0.8157 H 1 noname 0.0465 37 H2 1.4537 -4.2681 -1.0047 H 1 noname 0.0465 38 H3 -0.6173 -3.9338 -1.4900 H 1 noname 0.0433 39 H4 -1.5995 -2.5679 -0.6332 H 1 noname 0.0433 40 H5 -0.2829 -2.5815 -3.2354 H 1 noname 0.0243 41 H6 -1.3368 -1.3515 -2.4974 H 1 noname 0.0243 42 H7 0.4091 -1.3515 -2.1508 H 1 noname 0.0243 43 H8 4.3988 -3.9187 0.3277 H 1 noname 0.0260 44 H9 3.7830 -4.5667 -1.2115 H 1 noname 0.0260 45 H10 4.8826 -3.1670 -1.2115 H 1 noname 0.0260 46 H11 2.4114 -2.8129 -2.6983 H 1 noname 0.0260 47 H12 1.6847 -1.4265 -1.8509 H 1 noname 0.0260 48 H13 3.4241 -1.4265 -2.2288 H 1 noname 0.0260 49 H14 -1.1325 3.1014 -0.3442 H 1 noname 0.0630 50 H15 -1.8472 -1.1029 0.6426 H 1 noname 0.0630 51 H16 -3.6108 3.5384 -0.2796 H 1 noname 0.0639 52 H17 -4.3027 -0.6959 0.7230 H 1 noname 0.0639 53 H18 4.7380 3.1910 -1.2196 H 1 noname 0.0493 54 H19 1.6670 3.7836 0.8493 H 1 noname 0.0459 55 H20 3.2996 4.6562 0.4783 H 1 noname 0.0459 56 H21 4.3291 5.1649 -2.2677 H 1 noname 0.0582 57 H22 3.3667 4.1884 -3.5656 H 1 noname 0.0582 58 H23 3.5701 1.0394 -2.0607 H 1 noname 0.0247 59 H24 2.7711 2.0624 -3.2786 H 1 noname 0.0247 60 H25 4.5435 1.8982 -3.2786 H 1 noname 0.0247 61 H26 0.6969 4.6442 -1.0898 H 1 noname 0.0580 62 H27 1.7099 6.1046 -0.4531 H 1 noname 0.0580 63 H28 -5.8111 2.3942 -0.3061 H 1 noname 0.1384 64 H29 -4.6434 -0.1419 1.7977 H 1 noname 0.1323 65 H30 -6.8671 -0.0528 3.4375 H 1 noname 0.0430 66 H31 -7.1318 -1.3170 2.0605 H 1 noname 0.0430 67 H32 -5.7289 -1.6247 4.5528 H 1 noname 0.0243 68 H33 -5.9090 -2.7863 3.2162 H 1 noname 0.0243 69 H34 -4.5535 -1.6326 3.2162 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 10 40 1 44 10 41 1 45 10 42 1 46 15 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 19 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 @SUBSTRUCTURE 1 noname 1