17756836
  -OEChem-04182417023D

 36 39  0     1  0  0  0  0  0999 V2000
   -0.8916    2.5443    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -2.3912   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -0.4925    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.6987   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    3.9190   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.3672   -0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7004    0.1581   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    1.8042   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.0298    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    1.2528   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.1164   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.8443   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -1.2361   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.1153    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -0.1516    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -1.0425   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.6316    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -1.3938    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -1.9119    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.2801    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.7326    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -2.7200   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -0.2572   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.9438   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    2.0205   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.9842   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.9641    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.4122    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.1693    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -2.1439   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -2.4378    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.7921    3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -1.0061    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -3.1339   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -3.5444   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -2.3145   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756836

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
9
10
6
12
14
13
2
17
7
8
18
15
16
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 0.08
11 -0.15
12 0.66
13 0.08
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
33 0.15
4 -0.36
5 -0.57
6 0.29
7 -0.14
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 3 13 15 19 rings
6 1 6 7 8 10 12 rings
6 7 10 11 13 14 15 rings
6 9 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
010EF2A400000001

> <PUBCHEM_MMFF94_ENERGY>
76.0302

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16900197664611628028
10369192 42 17774708875712999472
12363563 72 18187074061908660147
12403259 327 16415481592500456595
12553582 1 18333454218331714091
12633257 1 17632281380932386371
12644460 14 18120109509274061785
12714826 92 17604142628173295111
12788726 201 18043263352833713048
12892183 10 17561360686291745411
13083527 12 17975109231185314813
13140716 1 18337103467232898616
13533116 47 17898009273282203115
13583140 156 16271342210894720051
14022347 108 18261121729022272323
14178342 30 18118392948110743762
14787075 74 17676762176091311096
15342816 4 18113334202480312426
15422964 175 18412540990042302006
15475509 35 17169001126620921763
16752209 62 17752196193737986773
16945 1 18048314444895823892
17349148 13 18201431524189960639
17492 89 18267594683462766639
17804303 29 18128545872530142287
1813 80 18260267447136615911
18222031 100 18411699898360310655
19049666 15 17698150752178813606
19784866 135 18048602525590517786
200 152 15719670949066866522
20291156 8 18186796972135581251
20361792 2 17385716980735240228
20559304 39 18267309909549583517
20600515 1 18117261584926840676
20645477 70 18118120510125083839
21033648 29 17774992458642744987
21421861 104 18263933313836247409
21524375 3 11240002252072284252
21731516 1 17967246485927180792
21756936 100 15479546620818577458
22112679 90 17315361328129857348
2255824 54 17677618746487069669
23366157 5 17897167038231432509
23419403 2 17609454488843038412
23557571 272 18337666396243973532
23559900 14 18342465867267090855
2748010 2 18270389495310385021
394222 165 17540813223382435601
5902787 121 18187921815559648643
6049 1 17986385595238879558
621550 5 17844825693708271558
6442390 28 17330839023975197200
7364860 26 18194690486286424172
7970288 3 18186518795742305611
81228 2 18194391195869882588
90316 7 18263076622178986905
9841814 1 18114462361275851387

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
7.5
3.22
1.57
3.74
2.14
-0.36
-6.59
-2.25
-0.17
1.18
-2.09
-0.27
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.221

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$