26264776
  -OEChem-04192417453D

 44 45  0     0  0  0  0  0  0999 V2000
   -4.8330   -1.6234   -1.3638 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.0530   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -2.1190    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.4039    1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.4627    0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    0.5198   -0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.8909   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    0.6716   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -0.3144    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    1.8600   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -0.6484    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.0918    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.0433    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -1.5254    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.5987   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -1.1554    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.9688   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.4040    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.2784    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.0902   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    1.6012    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    2.2584    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    1.6812    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318   -1.7544   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606    1.7814    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    1.0935   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -0.2282   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    0.5075    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   -1.2039   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -0.4967    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    2.7726   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303    1.6823   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    2.0289   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.5012    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    1.3120   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.8885    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.9438   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    1.3870   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    2.0324    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    3.1921    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726    2.1537   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -2.6700   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -0.9066   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2511   -1.8124   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26264776

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
24
14
21
4
32
6
28
35
22
36
12
20
19
15
17
23
33
31
13
11
25
9
8
18
5
30
29
39
26
10
3
16
34
2
38
37
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.33
11 0.09
12 0.12
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.54
2 -0.43
20 0.41
21 -0.15
22 -0.15
23 0.16
24 0.23
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.55
6 -0.62
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 11 12 14 15 16 17 rings
6 6 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0190C4C800000001

> <PUBCHEM_MMFF94_ENERGY>
65.6825

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095527288180614112
10595046 47 18341046333389430547
10906281 52 18261406520082883866
11315181 36 18409450293643977193
12091667 2 18412830196334464467
12236239 1 18339638950110939643
14251764 18 18334573542479635250
14849402 71 18335426785284529296
15048467 5 18333735706599190400
15152005 1 16124690587423696519
15183329 4 18260258655365090735
15461852 350 18059858393268608780
1577012 14 18409727339733997723
17093844 174 14851603297823063985
1754911 235 18411987975440285876
18643901 69 16988838428627899463
18681886 176 17988634233328920275
195137 175 18412832369424860064
21033648 144 17894625955369755903
21033648 29 15936684870819691719
21150785 3 18272088322722607774
21585481 151 10809335630144421912
220451 1 18060700559394453299
22288116 15 18201155550454874895
23081809 10 18409442557722341450
23402539 116 18342730789925100069
23559900 14 17775271769288195857
23576562 1 18128532859280616452
246663 6 13830137200299489796
24771293 8 18333453162445129460
300161 21 17894914018667835434
328310 630 17895204328060036244
4073 2 18114188527025543938
4169191 19 17967536791736915236
4340502 62 14923947838937196920
445580 37 17917716768546247808
54039377 194 18201154481831211047
5758199 1 18260269642445127120
57634706 229 16557363540160190337
59755656 520 17675925370881574891
6328613 192 18335425664413427624
636775 8 18130222783241654255

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
23.98
2.06
1.24
35.68
0.11
-0.4
8.9
-10.64
-2.16
-0.04
-0.92
-0.45
-3.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.305

> <PUBCHEM_SHAPE_VOLUME>
271.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$