67272911
  -OEChem-06192423243D

 36 37  0     0  0  0  0  0  0999 V2000
    0.9080    2.0380   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -0.0138   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    4.5916    0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.7396    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.7679   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.1369    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.4847   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.8532    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.8836    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.7499   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.3891   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.7828   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.4199    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    2.0894   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.4856   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -2.1226    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -2.1554    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    3.4876    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -1.7832    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.2420   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.2677   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.1896    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.9272    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.5480   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -1.4296   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -0.3548    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -1.8799    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.4628    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.1367   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.2733   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.3975    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    1.5799    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    2.0572   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -1.5128   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -2.6424    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -2.7025    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67272911

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.12
11 0.57
12 -0.15
13 -0.15
14 0.26
15 -0.15
16 -0.15
17 -0.15
18 0.36
2 -0.48
3 -0.56
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 10 12 13 15 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040280CF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0042

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17489575766932177257
116883 192 18412829057851639485
12363563 72 18410009978700002319
12532896 13 17835800789933925540
12553582 1 18337408117758426782
12707595 3 18189898793285699035
12788726 201 18336265639451316921
13134695 92 18195231433369976685
13140716 1 18410015442146017433
136203 1 18339079268168844113
13681431 1 18192430985654282421
14178342 30 18192142699418726458
14787075 74 17608372668728431394
15842332 3 17678465169357962754
15906896 17 18121510054895577711
16945 1 18197770003723302965
1813 80 18200609093012222694
20339313 130 18267028430114511531
20361792 2 18341053020437421063
20600515 1 17970603355214676400
20711985 344 18337953368188057402
21041028 32 18337965579228375321
21524375 3 17474666152915136805
22112679 90 18269017386619784609
22620623 9 18055377763564284926
23175994 123 18337668719821494959
23419403 2 17541889516432762349
23526113 38 18118945117827919287
23557571 272 18410284792719850838
23558518 356 17906162958722478679
23559900 14 17968358101553791762
25 1 11458690691163254726
3091708 16 8919354323196524777
31174 14 17830465229915133875
5902787 121 18115586100730404123
59755656 520 17762332522736127972
6049 1 17775003436895612082
6442390 28 17693387637479383745
7364860 26 17906173202155851085
81228 2 18336544893792863221

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
6.1
3.89
1.34
3.19
6.86
0.07
-5.68
0.13
-2.96
0.82
0.29
-0.46
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.539

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
