4737
  -OEChem-04192420413D

 34 34  0     1  0  0  0  0  0999 V2000
    1.5139   -1.9596    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.6418   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    2.3402    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2218    1.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5216   -0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.5577   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -0.0959    0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2662    0.2412   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.8355   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.8610    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.5591   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.1806    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    0.7658    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -2.3830   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.4315    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.1504   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.8069    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.6355   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.0177   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.6607   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.6381   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.7888    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.4957    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -2.0633    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.6384    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    0.0055    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -1.6575   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.7188   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -3.2559   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    0.0891    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.3469   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.9414   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    0.2898   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.5188    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4737

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
11 0.57
15 0.69
2 -0.57
3 -0.57
30 0.37
31 0.37
4 -0.49
5 -0.49
6 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000128100000001

> <PUBCHEM_MMFF94_ENERGY>
44.2326

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18129657655116677790
12138202 97 17130434703271062460
12423570 1 11940701036671844102
12491281 212 18267857457623602737
12725867 57 17698174953892271919
13024252 1 12110827594896144762
13299463 15 12607139420922242889
13571099 52 18410299150542534713
14142880 1 17832963307100405240
14817 1 11162069709719550550
15061688 2 17988921240292703616
15775835 57 18342174526545136681
15852999 172 18337121132791797595
15906896 17 17977948217447851354
16945 1 18188474809631139242
18186145 218 18043829606255217257
20231682 184 17917711309917127253
20233049 118 16009330703261826135
20473742 2 18272095946279119262
20511035 2 18188505668981905411
21524375 3 18340485693775019081
230 275 17968679145789776617
23382010 3 14692292910164021504
23419403 2 17825931646804124022
23557571 272 18189640361456767771
430814 3 18201151156718771640
7364860 26 18129671785516760183
81228 2 16979288271532689326

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
4.77
2.26
1.7
6.39
0.38
-0.28
-3.2
0.76
-1.87
-0.37
-0.26
0.57
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.326

> <PUBCHEM_SHAPE_VOLUME>
173.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$