43417169
  -OEChem-04202402263D

 37 38  0     1  0  0  0  0  0999 V2000
    3.6259    2.6858    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.4463    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -1.9083   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.0261   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.4386    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    1.8643    0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7650   -0.4248   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.0244    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -1.7511   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.0637    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.0333   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.7042   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.3507   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -2.2141   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -0.3607    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    1.1474   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.3591    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    1.8676   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.4733   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -1.7747    2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    2.2632   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.6213    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.9922   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.4818   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.7775    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.4733    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    3.1194    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.7122   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -3.2464   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    1.4651   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    3.6042    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    0.1138    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.7345   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    2.0346   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -2.6616    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -2.0484    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.9803    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43417169

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.09
12 0.54
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
22 0.15
23 0.37
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.55
5 -0.14
6 0.42
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 11 15 16 17 18 19 rings
6 5 7 8 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02967E5100000003

> <PUBCHEM_MMFF94_ENERGY>
74.9273

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17910971449588569072
10366900 7 18333729096248999807
10608611 8 18409163307448713924
11045977 3 18335143059875869415
11370993 144 18339093588038000713
11405975 8 18334575715764735649
11545043 162 18041003929310678923
11552529 35 18129107886698028091
11595378 159 16009023934954002333
11615757 297 17846780715038823563
12236239 1 16343415120949263535
12403259 415 18260825948205870253
12500047 106 17895473609946307495
12507557 5 18130783443148694402
12507560 40 18335706069695101655
13134695 92 17774709867264765104
13583140 156 18410013217247722799
13675066 3 18408042909489994326
14866123 147 16394653161489083930
151778 21 18269842080575920064
15295992 7 18342454816374435729
15653759 3 18186522081291000663
15806764 133 18269012928375010502
17349148 13 16486967371534743431
18186145 218 17989488515351531798
18219364 16 18272371987905798867
192875 21 17274816913653247953
20645477 70 18058446513196997014
20681677 76 18410006658942957447
21033648 29 18339348704426291409
21065198 57 18334859394091447255
21065199 12 18334017223982157619
21065201 7 17676205753918272403
21792961 116 18265346019280929134
22122407 14 17560538230852634225
22943178 12 18334576841162347791
23175994 123 18128261090576293790
23557571 272 18041282149123996753
23559900 14 18040720242441537575
23598288 3 14201941377578966095
2838139 119 17201919233642121649
49207404 50 18336830895675471609
5104073 3 18334577940515688296
5252454 2 17914619607689457464
5895379 119 13542474184631809938
602551 16 17386011680016800682
6049 1 18335144188977534077
7615 1 16200143318015317497
9709674 26 18335419067169496631
9971528 1 17274534327018446694

> <PUBCHEM_SHAPE_MULTIPOLES>
389
9.69
2.6
1.4
1.35
0.53
-0.63
0.44
-1.05
-1.34
-0.4
1.04
0.09
2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.984

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$