14669438
  -OEChem-04262407403D

 23 23  0     1  0  0  0  0  0999 V2000
    4.6923   -0.2918    0.7529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    0.8130    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.2958    0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.5964   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    0.3003    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4549    0.3730   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.0172   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    1.4212   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.8756   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.2150    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.0820   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.1543    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.0366    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -0.0004   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.6428   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.6627    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    0.6484   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    2.0958   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    2.3986    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.6955   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.0384    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -2.0623   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    1.2910    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14669438

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.36
13 0.18
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.4
3 -0.56
4 0.14
5 0.2
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DFD67E00000002

> <PUBCHEM_MMFF94_ENERGY>
24.8301

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408881828556843862
12251169 10 18409167705563842053
12382932 28 18413392037780089411
124424 183 18272082794762262784
12500047 106 18335695018754870125
12932764 1 17313372435711347132
13214271 11 18271799142643029380
13380535 76 18342457024035111743
13705890 14 12685089281110472336
13760787 19 18186241732191833446
14965852 173 18336263539064550943
15375358 24 18343017753120974404
15375462 189 17749381538612933866
15775835 57 18113336388286220379
16945 1 18335137549037358860
18175812 5 18410570712724092412
200 152 17916851530594651863
20112054 13 17774993609820534904
20201158 50 18411980234806482846
20279233 1 18411982446677665215
20281475 54 18114177549500123518
20361792 2 16153423991093698311
20528008 55 18411696582629467365
20645464 45 18411983542332026167
21293036 1 10809347715685838116
21501502 16 18262242255898374604
22169311 14 18413386553196666240
22485316 2 18040989636112912392
22959321 60 18059563746217993088
23402539 116 18341884178825336581
69090 78 18411698786280045023
8809292 202 18334296469997559074

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
7.44
1.64
0.89
0.63
0.57
0.05
-0.1
-2.54
-0.8
-0.11
-0.03
-0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.633

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$