132306369
  -OEChem-06192423283D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6860   -1.9992   -0.0773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    0.3359   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.1502    0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    1.5181    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.0137   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.9723   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.2013    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.6305   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.9519    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -0.5043   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.1389    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.3174   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -0.4641    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.9958   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.9201    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -2.4116   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.1357   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.7483   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    3.3378   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    3.7165    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    1.8932    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.2880    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.8849    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.8320    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.7696   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.4014    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -2.1989   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.5803    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -3.4751   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.7866   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306369

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.18
15 -0.14
16 -0.3
17 0.1
18 0.1
19 0.1
2 -0.57
20 0.1
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.06
5 -0.2
6 -0.2
7 0.4
8 -0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
1 3 donor
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E2D5C100000001

> <PUBCHEM_MMFF94_ENERGY>
32.5546

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18411985719780556066
116883 192 18335414686614377101
12138202 97 17754450158231156356
12363563 72 18334301993220214667
12400797 245 18272370909863850054
12500047 106 17829324684148401036
12633257 1 17916315952082744658
13083527 12 18189322623818371704
13296908 3 18410292536171469131
14181834 199 18045226191474307629
14251764 38 10372549086622899187
14350558 41 18199474453284438243
14787075 74 16769286996456016553
15477762 27 18192993948814209499
16945 1 17846782948374526664
17834072 14 18411128169408943735
18186145 218 14779553408523799117
19141452 34 18341899554654872579
200 152 17488445400064303748
20281475 54 18411707581766438256
20361792 2 18041012751305341009
20621476 51 17976526222633461610
20645477 70 17974562804530490803
20671657 53 18335985375898054655
20681677 274 18342450405643320666
20871998 22 18409729603218724793
231179 274 9222695283490847531
23402539 116 18409443678814287482
23402655 69 12251897101050336634
23419403 2 17986364837277297273
23532345 42 18339637957672677458
23559900 14 18336818685721836944
24859131 72 18272088245308097502
25 1 8574444122595705720
276578 36 12031519786577185724
31174 14 18059565932298603832
3286 77 17846497037033962938
427121 178 12822473336278775463
5207 123 18411976988454967535
568465 68 17274819112977248570
7364860 26 17977950412318603425
76465 3 18335977584896380506
81228 2 18115879498626005761
8809292 202 18337112267636543442

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
7.35
2.86
1.05
0.56
0.53
-0.03
-7.46
0.26
-1.16
-0.58
-0.01
0.27
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.087

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
