64962591
  -OEChem-05241318033D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.2487   -0.1302   -2.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.7329   -1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.0932    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0892    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    0.2442   -0.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.1961   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9228   -2.0483    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.9581    0.5688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8524   -0.9234   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.1469    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.2951    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -2.6891    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -3.1206    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.1950    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    3.1897   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.1089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.3902    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.2179   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.4991    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    0.4130   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -1.7707   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.4346    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.3422    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.4388   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    2.8115    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    2.1289    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.6936    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -3.8005    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -3.7306   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -3.3773    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.9441    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.2615    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.7385   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    4.1334   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    3.4419   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.4538    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.1531   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    0.6495    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.4975   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
30
12
31
40
14
9
26
35
28
7
34
44
41
22
33
32
10
4
45
6
18
42
8
23
19
29
5
3
24
36
43
47
11
46
17
2
39
15
16
48
37
21
20
13
25
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
14 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 12 13 hydrophobe
6 14 16 17 18 19 20 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF401F00000001

> <PUBCHEM_MMFF94_ENERGY>
83.1512

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17972353718013447763
10165383 225 17969529097836325725
10980938 120 18060136544162476873
11578080 2 17896873253604073933
12326174 3 18340753867332738514
12788726 201 16677792832888910059
13009979 54 16701189568639701655
13134695 92 17900239932433309746
13149001 5 18193869052733102102
14787075 74 17981325904794887979
14817 1 10945061303301020758
15309172 13 18116143549073162833
15852999 172 18267862972609602288
16945 1 18335424530077623290
1813 80 17913206460480849014
18186145 218 18409735087955317252
19765921 60 18270669999740674009
20361792 2 18055340341319217895
20600515 1 17339828678240204264
20645477 70 18272366447935979461
21524375 3 18197768010985168976
22112679 90 17631712890602956643
22182313 1 17767994256548627556
2255824 54 18413109433221906526
22907989 373 17257091996008432564
23419403 2 17693144915971174070
23557571 272 16732980904085720477
23559900 14 15936966327983549979
23598291 2 17917430887449847889
238 59 18268698571323801621
25 1 18271247234781942240
2748010 2 17911538793609882432
298252 57 17417534742709239140
3286 77 18115585920784570867
34934 24 17917704699872749209
4340502 62 18335700594134201355
474 4 18340483473335033656
495365 180 17824241745109382423
5845 1 12912332938108442284
633830 44 18341342153583380913
77492 1 17774995774499804793
81228 2 16388705937374482810
9981440 41 16406441609866055632

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
5.57
3.08
1.86
4.37
0.92
-0.94
-2.5
-0.22
-3.79
1.04
0.63
0.28
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.636

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$