5284636
  -OEChem-05042415423D

 32 32  0     0  0  0  0  0  0999 V2000
    0.0082   -0.9171    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    1.6468   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.2968   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -1.0844    0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.1681   -1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.4381    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.7199    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.2101   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.5678    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    0.8196   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    2.3362    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.3696   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -1.5137   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.7742   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.1120   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -1.0223    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.5268    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    2.4849    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.6784    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    2.6007    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    3.2602    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    1.3050    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.3864   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -2.2650   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.9532   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.7674    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    0.4110   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.6315   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.7565   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -1.3403   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.9208    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.5076    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284636

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
12 -0.29
13 0.14
14 0.69
15 0.14
2 -0.57
22 0.15
26 0.37
27 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.26
8 -0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050A31C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8689

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 13758069692917905887
11578080 2 18044907148508777756
12423570 1 9429321783503384936
13024252 1 15793162293466810886
13380536 53 16128659621886896428
13705890 14 17894917342687555847
14344429 50 18202281454688001597
14817 1 12398872230702679136
16945 1 18187654561082433396
19010151 120 17968380039734757260
20233049 118 18341044108760011829
20339313 130 17703793651963498233
21296965 67 18202002096982357832
21501502 16 17057792182280199815
23402539 116 17560512898301792332
23419403 2 18196342923730762556
3060560 45 16805597118555109759
3250762 1 16881912128778614798
528886 8 17312819368435293872
7364860 26 17915731179426917561

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.13
1.88
1.59
4.56
1.18
-0.04
-2.68
-0.14
-0.85
-0.22
-0.41
0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.137

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$