4896559
  -OEChem-05142404353D

 32 33  0     1  0  0  0  0  0999 V2000
    2.5866   -1.3999   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    0.7203   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.0474    0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6410    1.7745   -0.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9180   -0.5722    0.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0252    1.4399    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    0.3865   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6273    0.6084   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    1.5864   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.8276   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -2.9689    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.2066   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.4118    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.5204    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    2.7588   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -0.8127    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    2.1069    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    1.4107    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.4417   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.8180    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.4268   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.3784   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811    2.4898   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -1.6519   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.1402   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.6724    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -2.7464    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -3.1765    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -3.8811   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.3722    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.0899   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    0.9670    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4896559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
14
9
15
11
6
17
2
12
10
8
13
18
7
5
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
12 0.57
13 0.06
2 -0.73
26 0.37
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
004AB72F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3166

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13142231508335628393
12716758 59 18341041952316859009
12932764 1 18115313267860343440
13024252 1 15140966132043692621
14128692 85 18047757280062682333
14577589 140 18260271802212303000
14713566 1 18409724050010614625
15001771 113 18192720170218420199
15775835 57 18188210879891166962
16945 1 18411986892106148325
20510252 161 18272371914949747737
20528008 55 18342450439665578404
20871998 184 18336838532259302987
21452121 199 17470995347478167867
23402539 116 18342446037667076245
23419403 2 17697845384209611621
23552423 10 18044662133287208069
23559900 14 18271516547049158600
257057 1 17908133635557140215
2748010 2 18120103783692123103
369184 2 17917147195684553944
6333449 129 18409162195115572020
69090 78 18336822000951325229
75552 356 18411701027714961798
81228 2 18410015476305159379

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
4.58
2.42
0.94
5.8
1.65
-0.08
0.44
-0.11
-1.61
0.07
-0.21
-0.28
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.9

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$