14511503
  -OEChem-06192423193D

 31 32  0     1  0  0  0  0  0999 V2000
    4.1567    2.0945    1.2444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    0.2983   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.6109    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.0012   -0.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4361   -0.9993   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.1542   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    0.0902    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -2.3531   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.1985    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.3695   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.1253    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.2614    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    1.2434    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.5055   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.4427   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.0111   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.3403    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.3099   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.7458   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -2.2427   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -3.1070   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -3.1044    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.8424    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    1.4918   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -1.1971    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -3.1934    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.2173    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    3.4410   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    3.3277   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    0.0353    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.1507    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14511503

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
8
28
20
32
26
30
21
9
12
25
33
1
19
18
31
15
7
14
29
27
4
13
34
22
3
23
11
5
10
17
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.35
2 -0.57
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
4 0.44
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 5 6 7 9 11 12 rings
6 6 7 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00DD6D8F00000002

> <PUBCHEM_MMFF94_ENERGY>
46.2125

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340771442418041590
10906281 52 18264502835337349799
11132069 177 18410859892571347601
12173636 292 18335978675569802925
122479 349 18341887476816712304
12382932 28 18335430053579593739
12824470 246 15431460531559621107
13140716 1 18120381105672763977
13764800 53 18411983541957661656
14420673 8 17899968336652001266
14787075 74 18272078380279927961
15219456 202 18270689657790449382
15295992 7 18051144592104732683
15475509 84 15383616979600430841
15490181 7 17902233313124019839
16945 1 18042704809901755407
18186145 218 17979644433297951069
18219364 16 17917426562069433264
19049666 15 18197506120980174398
20388701 513 18334867120911841975
20510252 161 18338245868825618145
21524375 3 18194395602490211655
21650355 55 18116712022291262603
23402539 116 18338507647230645375
23503958 25 18341058496884492784
23557571 272 18337127725313629631
23559900 14 18264220118624786006
27216 239 18270107037023663792
2748010 2 18191606159124158823
3187 122 18044922713211516257
3524813 1 18057880432296579096
58807428 26 18187930508768654507
6049 1 18198084502661562598
633830 44 16701759197435781106
7097593 13 17750781178445230818
7364860 26 17327175447415904447
81228 2 18188791486666418003
84936 182 17400631624217941221
90316 7 17749100084858287212
9925002 15 17264967771954470374

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
6.87
3
1.17
6.52
0.32
-0.02
3.43
2.36
-1.35
-0.2
0.7
-0.11
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.123

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
