Mrv0541 02231218532D 67 70 0 0 1 0 999 V2000 18.8057 -11.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9232 -10.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5203 -14.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3101 -10.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3782 -15.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8685 -8.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0927 -16.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2362 -18.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -20.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -11.9855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -13.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8794 -9.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -15.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3376 -13.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3782 -17.3482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1980 -12.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5216 -16.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6651 -17.3482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0941 -15.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 -15.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8086 -16.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3209 -11.1651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1280 -10.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5405 -11.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9883 -12.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5203 -12.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5203 -13.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7079 -10.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8057 -13.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -14.8731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6637 -14.4606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2662 -9.2540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2347 -14.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0912 -13.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6637 -13.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4378 -8.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3782 -14.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6637 -16.9356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4816 -9.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6637 -16.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0050 -12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3782 -13.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2224 -8.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -17.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8071 -17.3482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7855 -12.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8071 -18.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0927 -16.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8355 -8.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3940 -7.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -18.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0927 -18.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5216 -18.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6202 -8.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1786 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2362 -17.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9506 -16.9356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6637 -18.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -18.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7917 -7.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9506 -16.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6637 -19.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -19.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6651 -15.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -19.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3795 -16.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8086 -16.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 28 2 0 0 0 0 3 33 2 0 0 0 0 4 39 1 0 0 0 0 5 40 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 56 2 0 0 0 0 9 65 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 27 11 1 1 0 0 0 11 33 1 0 0 0 0 12 28 1 0 0 0 0 32 12 1 6 0 0 0 30 13 1 6 0 0 0 13 40 1 0 0 0 0 14 34 1 0 0 0 0 14 46 1 0 0 0 0 38 15 1 1 0 0 0 15 48 1 0 0 0 0 16 41 1 0 0 0 0 16 46 2 0 0 0 0 45 17 1 1 0 0 0 17 56 1 0 0 0 0 57 18 1 6 0 0 0 19 66 1 0 0 0 0 19 67 2 0 0 0 0 20 67 1 0 0 0 0 21 67 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 37 1 6 0 0 0 32 36 1 0 0 0 0 32 39 1 0 0 0 0 34 41 2 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 38 40 1 0 0 0 0 38 44 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 47 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 2 0 0 0 0 51 58 2 0 0 0 0 51 59 1 0 0 0 0 54 60 2 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 2 0 0 0 0 61 64 1 0 0 0 0 62 65 2 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 M END > FDB022384 > foodb > CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O > InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 > QMMRCKSBBNJCMR-KMZPNFOHSA-N > C46H66N12O9 > 931.0912 > 930.50757177 > 14 > 98.53197383102324 > 0 > 11 > 0 > 0 > (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid > -0.79 > -1.823411980283722 > -4.82 > 1 > 4 > 2 > 9.503021712872252 > 3.506430312872011 > 11.181321426261443 > 342.43999999999994 > 246.47659999999993 > 25 > 0 > 1.40e-02 g/l > (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid > 0 > FDB022384 > Angiotensin III $$$$