13653495
-OEChem-09042101473D
38 38 0 1 0 0 0 0 0999 V2000
2.0287 -0.8622 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -3.7473 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -3.1202 -1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 0.6357 0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -0.5711 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6000 2.5550 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 0.5218 -0.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9740 1.9370 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 2.8079 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 2.0045 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.3687 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -1.4085 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0174 -0.9851 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 0.4193 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 0.7893 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -2.8205 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 2.2130 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 0.0809 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 2.2331 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 2.0726 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 2.9321 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 3.8008 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 2.2976 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 2.1141 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 -0.0381 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -1.3771 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -1.0366 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -1.7111 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -0.1714 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 0.4851 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 1.1580 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 0.6842 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 0.0747 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 2.9277 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 2.3184 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 3.4847 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2646 1.9129 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 -4.6614 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13653495
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
190
61
426
536
667
82
104
16
361
119
275
17
152
372
546
64
291
287
676
272
652
98
197
449
299
14
560
382
85
448
227
160
280
587
107
205
8
215
48
136
414
25
126
515
359
39
63
159
319
151
362
596
34
19
383
233
3
141
578
105
371
184
310
385
593
26
115
127
429
165
237
193
30
49
221
91
223
476
203
567
200
70
18
214
77
633
267
80
303
32
46
290
147
87
106
40
13
28
219
51
603
576
12
11
327
346
441
353
276
166
81
9
648
306
243
7
68
21
529
479
2
44
254
182
37
255
335
330
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.27
11 0.57
12 0.36
16 0.66
17 0.27
2 -0.65
25 0.36
29 0.37
3 -0.57
36 0.36
37 0.36
38 0.5
4 -0.9
5 -0.73
6 -0.99
7 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 2 3 16 anion
5 4 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
00D055F700000001
> <PUBCHEM_MMFF94_ENERGY>
14.1079
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257371843704487227
12107183 9 18335408059727616616
12173636 292 18196087965596891663
122479 349 18335143136737030793
12500047 106 18270118053810131896
12769317 202 18267574720359699277
13955234 65 18120663431480488307
14123255 52 18411139147292890593
14251764 75 18339938064477176441
17134986 127 18340773658542090695
1741750 31 18340206405020700834
17834072 32 18411139138761114713
20157964 124 18192707848865168213
20645477 56 18056492878660430250
20671657 1 18195816154776475839
21524375 3 18408320008069149111
22182937 141 18267592479721927217
2255824 54 17980763736562840487
23532345 1 18265900151555409897
23557571 272 17912377720881596956
23558518 356 18189056554346383635
3060560 45 18340773619903021078
474 4 18338796698450044681
633830 44 18343018848728044965
7364860 26 18124318203398352711
7832392 63 18264204880470988460
> <PUBCHEM_SHAPE_MULTIPOLES>
317.3
8.48
4.18
0.85
5.59
2.41
0
-11.36
0.25
1.85
-0.2
-0.22
0.36
-0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
622.899
> <PUBCHEM_SHAPE_VOLUME>
190.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$