HMDB0116204 RDKit 3D CDP-DG(i-14:0/i-24:0) 163164 0 0 0 0 0 0 0 0999 V2000 -2.4932 -1.7171 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.3148 2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -2.1347 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 0.1394 2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 0.8593 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 1.0114 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -0.1709 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.2980 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 1.0576 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.2058 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 1.0905 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6283 0.3386 3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 -0.6479 2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3052 -1.4670 3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -2.3544 4.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -3.3792 3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -4.2874 3.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -5.3084 2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -6.2430 3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -5.4793 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -6.3151 3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -7.4184 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -7.0710 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 -6.0416 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -5.4031 2.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -5.7217 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -4.7699 -0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2424 -5.3480 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -4.2080 -1.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -4.1887 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 -5.2888 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -2.9201 -2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -3.2195 -3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 -1.9528 -3.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1754 -0.9937 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9529 -1.5941 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0862 -0.8720 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6830 0.4533 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0164 1.5946 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7126 2.9321 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 3.9806 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3985 5.3815 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8236 5.6100 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1639 5.8969 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -3.8231 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -2.8408 -1.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -1.8216 -3.0598 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3630 -0.7349 -2.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -2.7247 -4.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.1851 -4.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.0254 -5.0951 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0113 -0.5367 -6.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 0.4621 -6.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 1.3055 -4.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.5208 -4.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 3.6722 -3.9632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1737 3.4670 -3.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 4.7620 -3.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0954 4.7096 -3.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 4.0893 -4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 4.0512 -3.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 4.6665 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2628 4.6509 -2.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 5.2829 -1.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 5.3048 -2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 5.8965 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 5.5058 -4.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 6.8767 -4.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 4.9781 -4.7122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5908 4.8138 -6.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -1.1232 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -2.7776 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -1.3583 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -1.6339 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -1.5004 3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -2.8468 2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.7304 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 0.3117 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 0.6230 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 0.5535 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.9397 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7719 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 1.5918 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -0.8853 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -0.6808 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -0.6320 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 0.9117 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 2.0239 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 1.3044 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -0.6443 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.2205 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 1.4842 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 1.9126 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -0.1222 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 1.0640 3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -1.2526 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 -0.0432 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8919 -0.8285 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0038 -2.1260 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 -1.7913 4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0082 -2.8914 5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -2.9812 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 -4.0937 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -4.7923 4.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -3.7283 4.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 -5.9076 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -4.7210 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -6.7088 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 -7.0393 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -4.7991 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -4.7673 4.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -5.6654 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -6.8044 4.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -8.0601 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -8.1279 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -6.6454 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -7.9815 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -4.1658 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -5.9882 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -5.8731 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -2.2413 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -2.4037 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8877 -3.8405 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 -3.7898 -3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 -2.1547 -3.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 -1.3892 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 -0.6773 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7192 -0.0947 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4760 -2.6060 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0190 -1.8506 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5202 -1.5934 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9976 -0.8221 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6877 0.6632 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7927 0.4105 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0678 1.5464 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9926 1.6983 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7430 2.9328 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5881 3.1180 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 3.9410 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0513 3.7605 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7703 6.0292 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0738 5.0217 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9306 6.6936 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4912 5.4101 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0979 5.8559 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3606 5.3446 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8715 6.9765 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -4.3780 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -3.2710 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -3.2844 -4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.6855 -7.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 2.4300 -5.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 2.7592 -5.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 3.7675 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 5.1754 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 3.6141 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 3.5465 -4.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 3.7408 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 5.4889 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 5.1653 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 7.1174 -3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 5.7241 -4.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 5.1310 -6.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 27 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 62 64 2 0 64 65 1 0 65 66 2 0 58 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 56 1 0 65 59 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 0 23117 1 0 27118 1 1 28119 1 0 28120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 43142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 49150 1 0 53151 1 0 55152 1 0 55153 1 0 56154 1 1 58155 1 1 60156 1 0 61157 1 0 63158 1 0 63159 1 0 67160 1 0 68161 1 0 69162 1 1 70163 1 0 M END