HMDB0014262 RDKit 3D Octreotide 137141 0 0 0 0 0 0 0 0999 V2000 -5.5065 -2.9564 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 -1.5270 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 -0.7938 2.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -1.4997 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2931 -0.2133 0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 1.0363 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 1.4167 -1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 2.0482 1.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7009 2.4083 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 2.9216 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 4.1740 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 4.5426 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6755 4.7504 -2.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 3.2295 1.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 3.3323 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 4.0646 2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 2.6876 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 3.6668 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 4.4766 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 4.1361 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 5.0596 -3.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 6.0005 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 7.1367 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 7.9838 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 7.6459 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 6.4954 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 5.6424 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.7906 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 1.8810 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 2.2272 2.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.6624 0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1854 2.9412 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 3.5643 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 3.1913 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 3.7551 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 4.7194 3.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 5.0887 3.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 4.5231 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.9705 -0.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.4543 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.8800 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.4003 -0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4525 -1.1710 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -2.1685 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -3.3578 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -1.8551 -0.0445 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1803 -0.4512 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7312 -2.5732 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -2.2214 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0474 -2.8771 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3846 -2.5080 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8770 -1.4776 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0158 -0.7991 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6943 -1.1650 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -1.5728 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -3.3277 1.5122 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -3.9523 -0.2369 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -3.1253 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -3.8557 -0.9768 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3507 -5.0358 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -5.0670 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -6.2321 -0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -7.4266 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0523 -8.1307 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -9.2462 1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -8.3434 -0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3714 -9.5335 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 -7.5713 -1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -2.9095 -1.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -2.3308 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 -2.5043 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -3.3338 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 -3.5821 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 -2.8823 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9627 -1.2554 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -1.0522 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -2.0095 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -0.2697 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 1.5847 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 3.1509 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3045 1.4959 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 2.1264 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 3.1934 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 4.1095 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 4.9932 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 5.4382 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 3.7071 -2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8951 5.6753 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 4.8892 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 4.1400 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 2.0036 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 4.3798 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 3.1605 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 3.2643 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 5.0157 -4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 7.3919 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 8.8680 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 8.3168 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 6.2590 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.9204 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.9789 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 3.6164 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 2.6928 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 2.4162 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 3.4091 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 5.1739 4.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 5.8593 3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 4.8259 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 1.5748 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.4232 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -0.1591 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 -2.2089 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 -0.0701 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 0.1015 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 -3.6936 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -2.3334 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7183 -3.6897 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0707 -3.0448 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9235 -1.1441 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4024 0.0233 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0133 -0.6301 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 -0.9607 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -1.2842 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -3.0915 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 -2.0732 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -4.2561 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -6.2271 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -7.1106 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -8.5023 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -7.5182 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -9.9804 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -8.7178 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -10.3984 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -9.8129 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -9.1995 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 -7.8958 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -2.6005 -2.4265 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 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 31 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 42 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 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 66 67 1 0 66 68 1 0 59 69 1 0 69 70 1 0 70 71 2 0 70 4 1 0 27 19 1 0 38 33 1 0 54 49 1 0 27 22 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 3 76 1 0 4 77 1 1 5 78 1 0 8 79 1 1 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 17 91 1 6 18 92 1 0 18 93 1 0 20 94 1 0 21 95 1 0 23 96 1 0 24 97 1 0 25 98 1 0 26 99 1 0 28100 1 0 31101 1 1 32102 1 0 32103 1 0 34104 1 0 35105 1 0 36106 1 0 37107 1 0 38108 1 0 39109 1 0 42110 1 6 43111 1 0 46112 1 1 47113 1 0 47114 1 0 48115 1 0 48116 1 0 50117 1 0 51118 1 0 52119 1 0 53120 1 0 54121 1 0 55122 1 0 55123 1 0 58124 1 0 58125 1 0 59126 1 6 62127 1 0 63128 1 1 64129 1 0 64130 1 0 65131 1 0 66132 1 6 67133 1 0 67134 1 0 67135 1 0 68136 1 0 69137 1 0 M END