@MOLECULE 127359 67 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.3152 -1.0576 1.9367 O.2 1 noname -0.2521 2 C1 3.0198 -0.0286 1.8521 C.2 1 noname 0.1285 3 N1 3.5805 0.4271 0.6985 N.3 1 noname -0.0976 4 N2 3.3224 0.7712 2.8872 N.3 1 noname -0.1089 5 C2 4.2580 1.5467 1.0192 C.2 1 noname 0.0647 6 C3 3.4655 -0.1264 -0.6399 C.3 1 noname 0.0236 7 C4 4.1165 1.7304 2.3986 C.2 1 noname 0.0525 8 C5 4.9962 2.4702 0.2534 C.2 1 noname 0.0540 9 C6 4.7325 -0.9467 -1.0806 C.3 1 noname -0.0358 10 C7 2.0663 -0.7305 -1.0172 C.3 1 noname -0.0358 11 C8 4.7680 2.7788 3.0817 C.2 1 noname 0.0367 12 N3 5.0869 2.4564 -1.0990 N.2 1 noname -0.2160 13 C9 5.6562 3.5136 0.9731 C.2 1 noname 0.0278 14 C10 4.4739 -2.2567 -1.8838 C.3 1 noname -0.0395 15 C11 2.0238 -2.2612 -0.7810 C.3 1 noname -0.0395 16 N4 5.5291 3.6116 2.3174 N.2 1 noname -0.2300 17 C12 5.7897 3.4013 -1.7980 C.2 1 noname 0.0261 18 C13 6.4242 4.4906 0.2934 C.2 1 noname 0.0050 19 C14 3.1669 -3.0547 -1.5127 C.3 1 noname 0.0452 20 C15 5.8090 3.3355 -3.2274 C.2 1 noname -0.0027 21 C16 6.4985 4.4361 -1.1026 C.2 1 noname -0.0011 22 C17 3.5506 -4.2475 -0.6343 C.2 1 noname 0.1429 23 C18 5.7115 2.0678 -3.8820 C.2 1 noname 0.0165 24 C19 5.9196 4.5230 -4.0498 C.2 1 noname -0.0083 25 O2 3.0808 -4.3508 0.5195 O.2 1 noname -0.2527 26 O3 4.3964 -5.1883 -1.1054 O.3 1 noname -0.2028 27 N5 5.7381 2.0553 -5.2475 N.2 1 noname -0.2409 28 C20 5.9572 4.4941 -5.4580 C.2 1 noname 0.0072 29 C21 4.7525 -6.2952 -0.2903 C.3 1 noname 0.0815 30 C22 5.8584 3.1952 -6.0266 C.2 1 noname 0.0346 31 C23 5.5487 5.6049 -6.1871 C.2 1 noname -0.0389 32 C24 5.6712 -7.1627 -1.0218 C.2 1 noname -0.0434 33 C25 5.8503 3.0662 -7.4106 C.2 1 noname -0.0151 34 C26 5.0436 5.4453 -7.4722 C.2 1 noname -0.0590 35 C27 6.9436 -7.4086 -0.5194 C.2 1 noname -0.0497 36 C28 5.2733 -7.7428 -2.2207 C.2 1 noname -0.0497 37 C29 5.4119 4.2188 -8.1614 C.2 1 noname -0.0514 38 C30 7.8182 -8.2345 -1.2158 C.2 1 noname -0.0585 39 C31 6.1479 -8.5687 -2.9171 C.2 1 noname -0.0585 40 C32 7.4204 -8.8146 -2.4147 C.2 1 noname -0.0611 41 H1 3.0138 0.6711 3.8437 H 1 noname 0.1386 42 H2 3.4841 0.8090 -1.1991 H 1 noname 0.0476 43 H3 5.2738 -0.2962 -1.7676 H 1 noname 0.0283 44 H4 5.2035 -1.2722 -0.1530 H 1 noname 0.0283 45 H5 1.3442 -0.2979 -0.3248 H 1 noname 0.0283 46 H6 1.9453 -0.5872 -2.0910 H 1 noname 0.0283 47 H7 4.6867 2.9389 4.1568 H 1 noname 0.0857 48 H8 4.3360 -1.9342 -2.9158 H 1 noname 0.0275 49 H9 5.3021 -2.9164 -1.6250 H 1 noname 0.0275 50 H10 2.1983 -2.3963 0.2864 H 1 noname 0.0275 51 H11 1.0885 -2.5991 -1.2274 H 1 noname 0.0275 52 H12 6.9511 5.2744 0.8377 H 1 noname 0.0646 53 H13 2.7441 -3.3624 -2.4692 H 1 noname 0.0409 54 H14 7.0925 5.1795 -1.6341 H 1 noname 0.0646 55 H15 5.6180 1.1229 -3.3467 H 1 noname 0.0846 56 H16 5.9785 5.5036 -3.5775 H 1 noname 0.0637 57 H17 5.3007 -5.8862 0.5584 H 1 noname 0.0624 58 H18 3.8356 -6.8611 -0.1253 H 1 noname 0.0624 59 H19 5.6246 6.6010 -5.7511 H 1 noname 0.0629 60 H20 6.1645 2.1304 -7.8729 H 1 noname 0.0645 61 H21 4.4097 6.2195 -7.9045 H 1 noname 0.0622 62 H22 7.2556 -6.9537 0.4208 H 1 noname 0.0626 63 H23 4.2754 -7.5500 -2.6147 H 1 noname 0.0626 64 H24 5.3590 4.1629 -9.2487 H 1 noname 0.0623 65 H25 8.8161 -8.4273 -0.8218 H 1 noname 0.0622 66 H26 5.8359 -9.0236 -3.8572 H 1 noname 0.0622 67 H27 8.1062 -9.4622 -2.9608 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 13 16 1 20 14 19 1 21 15 19 1 22 17 20 1 23 17 21 2 24 18 21 1 25 19 22 1 26 20 23 1 27 20 24 2 28 22 25 2 29 22 26 1 30 23 27 2 31 24 28 1 32 26 29 1 33 27 30 1 34 28 31 2 35 28 30 1 36 29 32 1 37 30 33 2 38 31 34 1 39 32 35 2 40 32 36 1 41 33 37 1 42 34 37 2 43 35 38 1 44 36 39 2 45 38 40 2 46 39 40 1 47 4 41 1 48 6 42 1 49 9 43 1 50 9 44 1 51 10 45 1 52 10 46 1 53 11 47 1 54 14 48 1 55 14 49 1 56 15 50 1 57 15 51 1 58 18 52 1 59 19 53 1 60 21 54 1 61 23 55 1 62 24 56 1 63 29 57 1 64 29 58 1 65 31 59 1 66 33 60 1 67 34 61 1 68 35 62 1 69 36 63 1 70 37 64 1 71 38 65 1 72 39 66 1 73 40 67 1 @SUBSTRUCTURE 1 noname 1