132306370
  -OEChem-06192423283D

 31 32  0     1  0  0  0  0  0999 V2000
    0.1260   -1.6301   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    0.6957   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.4659   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.1909    0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.4504   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9441    1.7435    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    1.8459    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4137   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.1106    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -1.2249   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    1.0985    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.0131   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.5725   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    0.7510    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.5845    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -0.7923    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.7394    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    0.6156   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    2.6094   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    1.6707    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.4177    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    2.3056   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.7915    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0407   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    2.1515    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -2.6121   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    1.5201    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.8549    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.4042    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -1.3108    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.1401   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306370

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.3
2 -0.57
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
4 -0.73
5 0.36
7 0.3
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07E2D5C200000001

> <PUBCHEM_MMFF94_ENERGY>
48.0379

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410571807824857599
10465860 250 18272650147167971481
11046707 91 18410574002727056665
11315181 36 18342176673933637825
11401426 45 18272086093449841149
12107183 9 17541089871110713864
12236239 1 18113620071487829692
13167823 11 18259702293991767290
13214271 11 18201716237097239333
13288520 33 18410573976566797807
13675066 3 17632294592214839156
13690532 89 18407759248533023060
13760787 5 17967255312179978196
13862211 1 18412541024433779727
14251731 8 18334853896517458188
14252887 29 17275113807994905446
15196674 1 18411418453042006985
15536298 74 18200592630402687497
15788980 27 17603585218337438117
17804303 29 18342739650041965025
17834072 33 18333453170464838180
17862501 102 18411135839893493328
1813 80 17676776374952427126
18186145 218 14129063637934325668
200 152 17676204650370114072
20028762 73 17845649403801198023
20281475 54 18334856155564695884
20374829 77 18409445890616644521
20645477 70 13696138554376196720
21033648 29 16128362732130103835
21267235 1 18409737269814521427
2297311 6 18201446840069776756
23402539 116 18341607114046458503
23557571 272 17916038879716901340
23559900 14 18339917216383453720
23622692 118 17915727885793923295
26918003 58 17989486320723398809
3004659 81 18260552212881143262
335352 9 18411417311398384125
351380 3 18186798067721792738
4214541 1 18409729543379391401
4463277 17 18410855469214228440
465052 167 18336271227066904578
5104073 3 18199757002140078201
5374978 207 18412258446362481248
559249 180 18334852784411137331
59755656 215 18270967830628594598
8809292 202 18262241139866410123

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
12.03
1.63
0.72
8.27
0.2
-0.02
-3.6
1.4
-0.8
0.03
0.39
0.02
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.983

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
