Marvin 01170913482D 96132 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 2 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 9 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 2 0 0 0 0 11 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 2 0 0 0 0 12 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 2 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 2 0 0 0 0 15 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 2 0 0 0 0 17 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 2 0 0 0 0 18 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 2 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 49 48 1 0 0 0 0 50 49 2 0 0 0 0 21 50 1 0 0 0 0 50 51 1 0 0 0 0 52 51 2 0 0 0 0 23 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 25 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 57 56 2 0 0 0 0 26 57 1 0 0 0 0 57 58 1 0 0 0 0 59 58 2 0 0 0 0 28 59 1 0 0 0 0 59 60 1 0 0 0 0 61 60 2 0 0 0 0 62 61 1 0 0 0 0 29 62 1 0 0 0 0 62 63 2 0 0 0 0 64 63 1 0 0 0 0 31 64 1 0 0 0 0 64 65 2 0 0 0 0 66 65 1 0 0 0 0 33 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 68 1 0 0 0 0 34 69 1 0 0 0 0 69 70 2 0 0 0 0 71 70 1 0 0 0 0 36 71 1 0 0 0 0 71 72 2 0 0 0 0 73 72 1 0 0 0 0 38 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 76 75 1 0 0 0 0 39 76 1 0 0 0 0 76 77 2 0 0 0 0 78 77 1 0 0 0 0 41 78 1 0 0 0 0 78 79 2 0 0 0 0 80 79 1 0 0 0 0 43 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 83 82 1 0 0 0 0 44 83 1 0 0 0 0 83 84 2 0 0 0 0 85 84 1 0 0 0 0 46 85 1 0 0 0 0 85 86 2 0 0 0 0 87 86 1 0 0 0 0 48 87 2 0 0 0 0 87 88 1 0 0 0 0 89 88 2 0 0 0 0 90 89 1 0 0 0 0 49 90 1 0 0 0 0 90 91 2 0 0 0 0 92 91 1 0 0 0 0 51 92 1 0 0 0 0 92 93 2 0 0 0 0 94 93 1 0 0 0 0 53 94 2 0 0 0 0 94 95 1 0 0 0 0 96 95 2 0 0 0 0 55 96 1 0 0 0 0 M END > CHEBI:51385 > circumcircumcoronene > 3 > C96H24 > 1177.21776 > 1176.18780 > 0 > c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61 > InChI=1S/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H > MUFSDFDJYHRYPC-UHFFFAOYSA-N > 2496419 > 2047616 $$$$