@MOLECULE 174533 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.8341 6.2461 -0.8367 O.2 1 noname -0.2957 2 C1 5.9592 5.1354 -0.2769 C.2 1 noname 0.0397 3 N1 5.0649 4.7430 0.6406 N.3 1 noname -0.0764 4 C2 7.0798 4.2657 -0.6227 C.3 1 noname 0.0270 5 C3 5.2060 3.4902 1.2720 C.3 1 noname 0.0278 6 C4 7.0191 3.9239 -2.1128 C.3 1 noname -0.0545 7 C5 8.3958 4.9838 -0.3174 C.3 1 noname -0.0545 8 C6 4.1143 3.2985 2.2223 C.2 1 noname -0.0397 9 C7 2.8923 2.6837 1.8215 C.2 1 noname -0.0251 10 C8 4.2397 3.7222 3.5829 C.2 1 noname -0.0427 11 C9 1.8175 2.4976 2.7690 C.2 1 noname -0.0272 12 C10 3.2071 3.5527 4.5574 C.2 1 noname -0.0505 13 C11 0.5996 1.9176 2.2995 C.2 1 noname 0.0303 14 C12 1.9956 2.9308 4.1402 C.2 1 noname -0.0332 15 N2 0.6137 1.0430 1.2292 N.2 1 noname -0.2030 16 C13 -0.6649 2.2703 2.8779 C.2 1 noname -0.0090 17 C14 -0.4993 0.4950 0.6733 C.2 1 noname 0.0515 18 C15 -1.8336 1.7157 2.3616 C.2 1 noname -0.0133 19 N3 -0.4436 -0.3079 -0.4345 N.2 1 noname -0.2299 20 C16 -1.7500 0.8216 1.2624 C.2 1 noname -0.0105 21 C17 -1.5706 -0.8469 -1.0000 C.2 1 noname 0.0954 22 C18 -2.8760 0.2376 0.6611 C.2 1 noname 0.0567 23 N4 -2.7433 -0.5556 -0.4111 N.2 1 noname -0.2366 24 N5 -1.6705 -1.6261 -2.1232 N.3 1 noname -0.0528 25 N6 -4.1237 0.4971 0.9855 N.3 1 noname -0.0852 26 C19 -0.9322 -1.2554 -3.3177 C.3 1 noname 0.0380 27 C20 -2.6571 -2.7064 -2.1583 C.3 1 noname 0.0299 28 C21 -4.7908 -0.2832 1.9828 C.3 1 noname 0.0365 29 C22 -4.7681 1.4367 0.1300 C.3 1 noname 0.0284 30 C23 -1.8206 -1.3111 -4.6038 C.3 1 noname 0.0625 31 C24 0.2838 -2.1651 -3.5575 C.3 1 noname -0.0468 32 C25 -3.6602 -2.4883 -3.3303 C.3 1 noname 0.0600 33 C26 -6.3163 -0.4676 1.6529 C.3 1 noname 0.0625 34 C27 -4.6422 0.3961 3.3457 C.3 1 noname -0.0469 35 C28 -5.9321 0.6726 -0.5871 C.3 1 noname 0.0599 36 O2 -3.2432 -1.5319 -4.3550 O.3 1 noname -0.3783 37 O3 -6.6945 -0.2750 0.2450 O.3 1 noname -0.3783 38 H1 4.3050 5.3744 0.8505 H 1 noname 0.1313 39 H2 6.9823 3.3652 -0.0164 H 1 noname 0.0391 40 H3 5.0912 2.7409 0.4888 H 1 noname 0.0483 41 H4 6.1315 3.5418 1.8455 H 1 noname 0.0483 42 H5 7.0140 2.8410 -2.2373 H 1 noname 0.0238 43 H6 6.1107 4.3435 -2.5452 H 1 noname 0.0238 44 H7 7.8892 4.3435 -2.6176 H 1 noname 0.0238 45 H8 8.5284 5.0562 0.7621 H 1 noname 0.0238 46 H9 9.2247 4.4222 -0.7484 H 1 noname 0.0238 47 H10 8.3721 5.9847 -0.7484 H 1 noname 0.0238 48 H11 2.7795 2.3551 0.7884 H 1 noname 0.0633 49 H12 5.1698 4.1986 3.8930 H 1 noname 0.0626 50 H13 3.3394 3.8872 5.5864 H 1 noname 0.0622 51 H14 1.2019 2.7859 4.8730 H 1 noname 0.0629 52 H15 -0.7383 2.9643 3.7152 H 1 noname 0.0645 53 H16 -2.7932 1.9758 2.8084 H 1 noname 0.0632 54 H17 -0.6206 -0.2416 -3.0661 H 1 noname 0.0493 55 H18 -2.0893 -3.6117 -2.3730 H 1 noname 0.0459 56 H19 -3.2146 -2.6212 -1.2255 H 1 noname 0.0459 57 H20 -4.2609 -1.2353 1.9562 H 1 noname 0.0492 58 H21 -5.1963 2.1923 0.7887 H 1 noname 0.0459 59 H22 -4.0230 1.7206 -0.6132 H 1 noname 0.0459 60 H23 -1.7778 -0.3234 -5.0627 H 1 noname 0.0582 61 H24 -1.5070 -2.1888 -5.1690 H 1 noname 0.0582 62 H25 0.6995 -2.4761 -2.5991 H 1 noname 0.0247 63 H26 -0.0262 -3.0447 -4.1217 H 1 noname 0.0247 64 H27 1.0401 -1.6194 -4.1217 H 1 noname 0.0247 65 H28 -3.7288 -3.4365 -3.8635 H 1 noname 0.0580 66 H29 -4.5547 -2.0408 -2.8970 H 1 noname 0.0580 67 H30 -6.5559 -1.5123 1.8509 H 1 noname 0.0582 68 H31 -6.8491 0.3233 2.1808 H 1 noname 0.0582 69 H32 -4.5575 -0.3634 4.1229 H 1 noname 0.0247 70 H33 -3.7469 1.0178 3.3460 H 1 noname 0.0247 71 H34 -5.5164 1.0178 3.5390 H 1 noname 0.0247 72 H35 -6.6670 1.4247 -0.8741 H 1 noname 0.0580 73 H36 -5.4691 0.0446 -1.3482 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 7 47 1 52 9 48 1 53 10 49 1 54 12 50 1 55 14 51 1 56 16 52 1 57 18 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 @SUBSTRUCTURE 1 noname 1