4754
  -OEChem-05032418263D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0091    0.4863   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.4017    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.7132    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4111   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1919   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.9190   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -1.4398   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.2205   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.1382   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.4424    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.3021    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.1757    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.5525    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.7682   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.4808   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.2583   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.9682   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.9385    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.1943   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.7060    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.8204   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    1.0674    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.3827    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.1635   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.1693    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.1934    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4754

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
8
1
4
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.28
12 0.57
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
20 0.37
3 -0.55
4 0.12
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000129200000002

> <PUBCHEM_MMFF94_ENERGY>
39.6564

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186801400584557728
11062470 55 16702586029974055718
11132069 177 18412546500616932102
11401426 45 18341889701419698663
12032990 46 18410018706104761062
12119455 92 17132110234843786924
12251169 10 18334857242212598634
124424 183 17676488362898074977
13214271 11 18341890800994773055
13380535 76 18409452487760738371
13675066 3 18411419518494492306
13690532 89 18334295374596119726
13922767 16 18272650168832673032
14123238 8 18413670222843486774
14252887 29 18201450150761841014
14325111 11 18410578370655997293
15048467 5 13614524064692124386
15536298 74 18271810056144807694
17802600 8 18410571803846440325
17834076 25 14620797110753962730
18522853 276 18341897385564707585
187816 3 10087642615435032150
200 152 18272643559489609543
20645477 70 16701752557664456934
23402539 116 18343575248545031757
23402655 69 18269828741024456693
23463225 33 18333732394904975054
23557571 272 12031521985516143218
265663 24 17894348886501652043
366044 4 18413107273059286262
42 15 17967812739021689090
449060 50 17489869349611416692
5104073 3 18339646616195085979
53655031 270 18335981991347683482
53812653 166 18343861117405206872

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.02
1.29
0.66
1.42
0.01
0.02
0.38
1.95
-0.32
-0.06
0.19
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.282

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$