@MOLECULE 127360 70 76 1 SMALL USER_CHARGES @ATOM 1 O1 2.3152 -1.0576 1.9367 O.2 1 noname -0.2509 2 C1 3.0198 -0.0286 1.8521 C.2 1 noname 0.1314 3 N1 3.5805 0.4271 0.6985 N.3 1 noname -0.0966 4 N2 3.3224 0.7712 2.8872 N.3 1 noname -0.1028 5 C2 4.2580 1.5467 1.0192 C.2 1 noname 0.0661 6 C3 3.4655 -0.1264 -0.6399 C.3 1 noname 0.0237 7 C4 4.1165 1.7304 2.3986 C.2 1 noname 0.0538 8 C5 2.8898 0.6286 4.2216 C.3 1 noname 0.0008 9 C6 4.9962 2.4702 0.2534 C.2 1 noname 0.0544 10 C7 4.7325 -0.9467 -1.0806 C.3 1 noname -0.0358 11 C8 2.0663 -0.7305 -1.0172 C.3 1 noname -0.0358 12 C9 4.7680 2.7788 3.0817 C.2 1 noname 0.0381 13 N3 5.0869 2.4564 -1.0990 N.2 1 noname -0.2159 14 C10 5.6562 3.5136 0.9731 C.2 1 noname 0.0284 15 C11 4.4739 -2.2567 -1.8838 C.3 1 noname -0.0395 16 C12 2.0238 -2.2612 -0.7810 C.3 1 noname -0.0395 17 N4 5.5291 3.6116 2.3174 N.2 1 noname -0.2296 18 C13 5.7897 3.4013 -1.7980 C.2 1 noname 0.0261 19 C14 6.4242 4.4906 0.2934 C.2 1 noname 0.0051 20 C15 3.1669 -3.0547 -1.5127 C.3 1 noname 0.0452 21 C16 5.8090 3.3355 -3.2274 C.2 1 noname -0.0027 22 C17 6.4985 4.4361 -1.1026 C.2 1 noname -0.0011 23 C18 3.5506 -4.2475 -0.6343 C.2 1 noname 0.1429 24 C19 5.7115 2.0678 -3.8820 C.2 1 noname 0.0165 25 C20 5.9196 4.5230 -4.0498 C.2 1 noname -0.0083 26 O2 3.0808 -4.3508 0.5195 O.2 1 noname -0.2527 27 O3 4.3964 -5.1883 -1.1054 O.3 1 noname -0.2028 28 N5 5.7381 2.0553 -5.2475 N.2 1 noname -0.2409 29 C21 5.9572 4.4941 -5.4580 C.2 1 noname 0.0072 30 C22 4.7525 -6.2952 -0.2903 C.3 1 noname 0.0815 31 C23 5.8584 3.1952 -6.0266 C.2 1 noname 0.0346 32 C24 5.5487 5.6049 -6.1871 C.2 1 noname -0.0389 33 C25 5.6712 -7.1627 -1.0218 C.2 1 noname -0.0434 34 C26 5.8503 3.0662 -7.4106 C.2 1 noname -0.0151 35 C27 5.0436 5.4453 -7.4722 C.2 1 noname -0.0590 36 C28 6.9436 -7.4086 -0.5194 C.2 1 noname -0.0497 37 C29 5.2733 -7.7428 -2.2207 C.2 1 noname -0.0497 38 C30 5.4119 4.2188 -8.1614 C.2 1 noname -0.0514 39 C31 7.8182 -8.2345 -1.2158 C.2 1 noname -0.0585 40 C32 6.1479 -8.5687 -2.9171 C.2 1 noname -0.0585 41 C33 7.4204 -8.8146 -2.4147 C.2 1 noname -0.0611 42 H1 3.4841 0.8090 -1.1991 H 1 noname 0.0476 43 H2 2.8104 -0.4305 4.4666 H 1 noname 0.0404 44 H3 3.6089 1.1031 4.8893 H 1 noname 0.0404 45 H4 1.9157 1.1031 4.3404 H 1 noname 0.0404 46 H5 5.2738 -0.2962 -1.7676 H 1 noname 0.0283 47 H6 5.2035 -1.2722 -0.1530 H 1 noname 0.0283 48 H7 1.3442 -0.2979 -0.3248 H 1 noname 0.0283 49 H8 1.9453 -0.5872 -2.0910 H 1 noname 0.0283 50 H9 4.6867 2.9389 4.1568 H 1 noname 0.0857 51 H10 4.3360 -1.9342 -2.9158 H 1 noname 0.0275 52 H11 5.3021 -2.9164 -1.6250 H 1 noname 0.0275 53 H12 2.1983 -2.3963 0.2864 H 1 noname 0.0275 54 H13 1.0885 -2.5991 -1.2274 H 1 noname 0.0275 55 H14 6.9511 5.2744 0.8377 H 1 noname 0.0646 56 H15 2.7441 -3.3624 -2.4692 H 1 noname 0.0409 57 H16 7.0925 5.1795 -1.6341 H 1 noname 0.0646 58 H17 5.6180 1.1229 -3.3467 H 1 noname 0.0846 59 H18 5.9785 5.5036 -3.5775 H 1 noname 0.0637 60 H19 5.3007 -5.8862 0.5584 H 1 noname 0.0624 61 H20 3.8356 -6.8611 -0.1253 H 1 noname 0.0624 62 H21 5.6246 6.6010 -5.7511 H 1 noname 0.0629 63 H22 6.1645 2.1304 -7.8729 H 1 noname 0.0645 64 H23 4.4097 6.2195 -7.9045 H 1 noname 0.0622 65 H24 7.2556 -6.9537 0.4208 H 1 noname 0.0626 66 H25 4.2754 -7.5500 -2.6147 H 1 noname 0.0626 67 H26 5.3590 4.1629 -9.2487 H 1 noname 0.0623 68 H27 8.8161 -8.4273 -0.8218 H 1 noname 0.0622 69 H28 5.8359 -9.0236 -3.8572 H 1 noname 0.0622 70 H29 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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 28 31 1 35 29 32 2 36 29 31 1 37 30 33 1 38 31 34 2 39 32 35 1 40 33 36 2 41 33 37 1 42 34 38 1 43 35 38 2 44 36 39 1 45 37 40 2 46 39 41 2 47 40 41 1 48 6 42 1 49 8 43 1 50 8 44 1 51 8 45 1 52 10 46 1 53 10 47 1 54 11 48 1 55 11 49 1 56 12 50 1 57 15 51 1 58 15 52 1 59 16 53 1 60 16 54 1 61 19 55 1 62 20 56 1 63 22 57 1 64 24 58 1 65 25 59 1 66 30 60 1 67 30 61 1 68 32 62 1 69 34 63 1 70 35 64 1 71 36 65 1 72 37 66 1 73 38 67 1 74 39 68 1 75 40 69 1 76 41 70 1 @SUBSTRUCTURE 1 noname 1