69718989 -OEChem-04262417263D 49 50 0 1 0 0 0 0 0999 V2000 1.4137 1.3696 1.0684 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -2.2315 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -2.2578 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.6236 -1.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 2.1633 -2.7671 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -1.1228 -0.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 1.8732 2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 1.1486 -1.7713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1167 -0.1798 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 1.0528 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -0.5660 -0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0834 -1.3563 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -1.1291 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 0.1108 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.7400 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 -1.4189 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.3266 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -0.9776 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 1.9632 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 0.7491 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -0.5459 2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.8503 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 3.1414 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -1.6345 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 -1.7879 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 3.0431 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 1.5085 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 0.0024 -3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -0.6950 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3342 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.7621 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 2.0441 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -2.2980 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -1.6253 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 0.2763 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 3.0604 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 2.2996 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -1.1603 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 2.0127 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -0.1690 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.4287 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -0.3780 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -2.6983 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 4.1061 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -2.3142 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 -2.6544 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 -1.0907 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -2.1152 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 3.9326 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 69718989 > 1.4 > 1 45 105 138 27 26 118 135 36 73 128 44 50 42 12 113 107 104 121 34 103 126 39 92 98 124 115 33 78 15 35 93 49 7 97 134 8 108 9 88 110 133 52 90 116 122 65 11 70 56 38 6 125 22 80 4 30 53 16 109 23 95 114 130 71 83 82 51 58 67 24 5 87 96 68 89 66 91 29 74 84 59 127 62 28 117 72 31 54 132 3 111 18 99 79 14 40 69 100 102 81 55 37 75 86 77 120 2 20 136 47 57 139 43 119 19 106 101 64 63 25 17 60 131 32 48 94 10 129 85 61 46 112 13 41 137 76 123 21 > 38 1 -0.19 10 0.14 11 0.2 12 0.3 13 0.57 14 -0.14 15 -0.14 16 0.57 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 0.16 3 -0.57 35 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.99 6 -0.73 7 -0.62 8 0.27 9 0.06 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 14 17 18 21 22 24 rings 6 7 15 19 20 23 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0427D3CD00000001 > 47.3347 > 45.671 > 12596599 1 17822282436552669178 12788726 201 18410301324117746513 12892183 10 18197756878820412730 13009979 54 18336541621460190080 13533116 47 17385722517344133047 13726171 33 18130523997329173888 13965767 371 18190471445860542252 14251764 3 16127504039761602202 15664445 248 18198631123460872585 17349148 13 18336535054407956111 1813 80 18200878508453768185 18981168 100 17488749956274091885 20691752 17 18058751189776820899 20715895 44 18045486523007710437 22182313 1 17274820195319459149 23557571 272 18131633357395151327 23559900 14 18341056203219086999 238 59 16298390218365139376 25222932 49 17907008835431138963 2818148 4 17200551487497946607 3052486 1 18201165377207990452 3524813 1 16917074386091363316 3797600 57 18118407477948117694 6913067 236 17417230118375969527 > 496.13 8.89 3.02 2.6 5.95 1.43 0.17 -4.5 -0.55 2.09 -0.45 -2.51 0.35 -2.64 > 1033.542 > 280.6 > 2 5 10 $$$$