2078
  -OEChem-04242409113D

 38 38  0     0  0  0  0  0  0999 V2000
    1.5686    3.3149    2.1167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.2888   -0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.4956    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.2159   -0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.0732    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.5888   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.9930    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    1.5898   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -1.7081    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3110   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.2708    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.6187    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -0.6680   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.2463    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    0.9472   -3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -3.0135    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    2.0925    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -2.1680   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    2.3489   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    2.1509   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.9230    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -1.0720    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.8093   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.9945    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.0308   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -1.4125   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -0.8358    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.2025   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.7126   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    0.4496   -3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -3.7686    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -3.4023    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.9282   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.4755    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    2.6287    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -1.6167   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -2.9680   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -2.6157   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2078

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.58
14 0.57
17 0.35
18 0.28
2 -0.56
23 0.15
24 0.15
27 0.15
3 -0.57
4 -0.48
5 0.12
6 -0.14
7 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 5 6 7 10 11 12 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>
0000081E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5937

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12572018120554629676
14251745 187 17894923883812302750
14761567 1 17900530186306868589
14817 1 14887277742375123965
15375462 175 17530686493777995295
15852999 172 17906730663257301411
16945 1 17845383300321677409
23419403 2 18411415120205511828
23526113 38 18411129208833214450
23558518 356 17836952009548567310
2748010 2 17968384571057474195
3286 77 18342188764609519223
5255222 1 17968658190512360191
68419 9 16970266237555483194
77492 1 16271938115868134589

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
4.03
3.19
2.45
0.46
0.54
1.3
-0.71
0.64
-2.71
-1.78
0.16
0.65
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.659

> <PUBCHEM_SHAPE_VOLUME>
212.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$