17281495
  -OEChem-04232403443D

 46 47  0     0  0  0  0  0  0999 V2000
    0.1588    1.5376   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.3134   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.5975   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.3896   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.5117    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -0.2804   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -0.7429    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.4374   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436   -0.6813    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.5521   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -0.7092    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.3293   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.3550   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.4108   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.9399    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -1.1717   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.1788    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.1229    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -2.3004   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    2.5633    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.4080   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    1.3752    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    0.7564    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -1.3257   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.3406   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -0.8514    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.6516    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -0.0994   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    1.4432   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.5468    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.2036    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    1.4186    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    0.7918   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9453   -0.7999    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -1.6133   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.3262   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.5655   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.4210   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    1.8006    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    0.3074    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -2.7396    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -3.0815   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -1.9613   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    3.1437   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    3.0672    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.5620    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17281495

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
31
29
12
13
9
30
11
28
19
4
24
17
22
14
23
15
5
16
7
6
20
2
21
25
8
26
3
18
10
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 0.69
13 0.12
14 -0.15
15 -0.15
16 -0.14
17 -0.14
18 -0.15
19 0.14
2 -0.73
20 0.14
3 -0.55
36 0.37
37 0.37
38 0.15
39 0.15
4 0.3
40 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0107B1D700000001

> <PUBCHEM_MMFF94_ENERGY>
50.1566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17418373618631197828
11045977 3 18259708912599570130
11287383 113 17821446884739919509
12107183 9 16840247990906859467
12236239 1 17775566451094084373
12403259 415 18040436598548442666
12596602 18 18201722885891567755
12616971 3 17846500322388486350
12730499 353 18335987549652497418
13167372 99 18059859415582023721
13533116 47 18343584036501871386
13675066 3 18113617910644532820
13760787 5 18202563985999768244
13955234 65 18341888615774096584
1420 363 18186804668806776135
14251764 18 17275101726536926498
14341114 176 18409173224549344736
14386348 63 18040719168873721731
14573314 32 17603584110499632791
14848160 23 18187366532175650251
15788980 27 18260547835597357655
15880784 105 18412266159723006683
17834072 33 17846212276032834525
17844677 252 18411703162234820605
17870717 6 17022627459883186971
19377110 9 17418092118079947018
19489759 90 16805602569105601825
200 152 18273210894335692349
20645477 70 18411975828634417014
21033648 29 18262220192931424037
21033650 10 15142088630357354542
21267235 1 18343024346782237510
21623969 137 18411425011626269295
220451 1 17989207083229438212
22061861 79 18333731299340375903
2297311 6 17022908930538303415
2303208 19 18113344102131977227
23081809 10 17346594192529610869
23402539 116 15123502606487852173
23557571 272 17240765030135733223
23559900 14 17748829596724021158
239999 70 17967816055174272090
29717793 49 17632293454496938148
3004659 81 15864078679881097670
34797466 226 17168153355330802404
465052 167 18341052930807551910
5104073 3 18339075987278158104
5283173 99 17894905183983794453
542803 24 16917069975181114245
59755656 215 17458346307988100883
90127 26 18334293141276702260

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
16.58
1.76
1.25
2.26
0.26
-0.09
-2.42
-0.92
-3.79
-0.18
2.43
-0.09
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.384

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$