290
  -OEChem-04202400183D

 40 41  0     1  0  0  0  0  0999 V2000
    3.6455   -0.6631   -0.0360 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.5294    1.5923   -0.1710 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.5037   -0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -3.5605    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.8696   -0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -0.6464    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768   -0.1047   -1.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.8743    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.8941   -1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482   -1.6454    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.9131    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    3.0896    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    1.5080   -1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.3082   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    1.6798   -0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    3.5079    0.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.7174    0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4143   -2.0336    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1478   -1.5252    0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0623   -0.8042   -0.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2896   -1.8220    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    1.1196    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.5950   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.1678    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    2.4345    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -3.3111   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.7908    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.1370    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.9973   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -2.1169   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.6214    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -4.2348    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -3.0993   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.8732    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    2.8006    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.8045   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308    3.7273    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    4.1122    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    1.1242    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267    3.7551    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  2  0  0  0  0
  9 36  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
290

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
225
291
132
363
319
6
229
118
11
251
96
430
327
523
26
145
22
28
51
241
515
479
388
121
186
263
39
84
494
414
44
111
365
65
384
362
5
155
68
59
101
144
284
3
320
40
395
326
117
443
7
338
217
75
29
292
88
62
530
390
52
459
235
13
444
67
406
147
81
315
149
49
317
409
518
33
140
34
428
355
4
9
70
333
336
63
55
10
73
392
448
370
258
190
86
38
335
286
314
160
35
45
423
329
90
283
203
56
247
122
36
424
426
268
223
173
367
275
102
135
47
491
139
119
172
418
97
282
2
127
215
175
80
64
236
199
25
113
156
19
231
280
432
82
285
200
126
205
182
184
410
431
402
159

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 -0.47
15 -0.66
16 -0.85
17 0.28
18 0.28
19 0.28
2 1.51
20 0.58
21 0.28
22 -0.04
23 0.84
24 -0.14
25 0.49
3 -0.56
32 0.4
33 0.4
34 0.15
35 0.15
36 0.5
37 0.4
38 0.4
39 0.5
4 -0.68
40 0.5
5 -0.68
6 -0.55
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 donor
1 16 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
4 2 11 12 13 anion
5 3 17 18 19 20 rings
6 14 15 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000012200000001

> <PUBCHEM_MMFF94_ENERGY>
10.1333

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 18191294989060387130
12390115 104 18336839640271337499
12788726 201 18191575565819655691
14251764 38 18267308810254649348
14251764 75 18335989700730032032
14739800 52 18267847549851508952
14790565 3 18195530294601615929
14950920 106 13334740123932509670
15342168 16 18192436264854592613
17834072 32 18409170986971441384
20238998 120 17833555974518610603
21033648 144 18261666000194416510
21401589 2 18334020484131354563
22950370 63 9222938301066463690
283562 15 18261953067878741291
2838139 119 18271801337492935596
312425 83 17703797981148043510
314194 84 9798822922188234279
3472631 163 18343022142614792725
4258327 124 17459197428998529247
441001 317 18411979199972513590
474 4 18264768753763198843
5104073 3 18040431092791130434
633830 44 18268709403300277519
7288768 16 18186809058432145267
7808743 9 18410853248272979633
7970288 3 9222643597760013961
9981440 41 18410011069896210450

> <PUBCHEM_SHAPE_MULTIPOLES>
442.68
14.66
3.94
1.23
18.04
0.04
0.3
-14.21
1.65
-2.65
-1.37
-0.18
0
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.618

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$