16727385
  -OEChem-04162402363D

 30 32  0     0  0  0  0  0  0999 V2000
    3.7694   -2.2192   -1.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.4585   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.6890   -0.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.0915   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.7906    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.5118   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.5957   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.3322    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.3137   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.5545    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    1.0482   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -0.3643    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -1.0202    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    0.2774    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -0.7820   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.8020    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.0335   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.5504    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    1.1328    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -2.3445    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    1.2116   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -2.1011   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -2.5680    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    2.0564   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6573   -1.6169    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    0.6884    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    1.1420    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -0.3452   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    2.4538    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    1.7146    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16727385

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.37
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.54
30 0.15
4 -0.6
5 0.03
6 0.09
7 0.21
8 -0.18
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00FF3D5900000001

> <PUBCHEM_MMFF94_ENERGY>
66.3192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337659937051368264
10319926 262 18189597394524726640
10498660 4 18113893827780848053
10608611 8 18411412887202169796
11045977 3 18411981373252423721
11132069 177 18333449850497251365
11370993 144 18129956580698428155
11471102 20 17989207058171777666
11552529 35 17273973730380653839
11595378 159 17385994049144369240
12236239 1 16153425047697811770
12403259 415 18409449146223090549
12596602 18 16298390201222375520
12623949 98 17916605213867558791
12730499 353 18272939353676580522
12969540 114 18263623140077761455
13081056 2 18412543210772275064
13214271 11 18408600383898138039
13402501 40 18411698807554460528
13544592 145 18340495482295805870
13631057 29 14203688668868991586
13675066 3 18409733988580774539
14341114 176 18272378567853751297
14386348 63 18410577288081626002
14573314 32 18413111645135137383
15196674 1 18409446981474975761
15219456 202 18342738511722579294
15961568 22 17968944209913390612
17349148 13 16225765207592004226
17844677 252 18059584559112654953
1813 80 17240766206951419525
19141452 34 18271247222387683351
19784866 170 18334575741835310499
200 152 17489867128918282331
20510252 161 18409727327097145641
20645477 56 18411979182571195774
20645477 70 17845940641375189318
21033648 29 18272920635913816521
21065201 7 18040997306455283946
21267235 1 18187656833785076715
22122407 14 16845026700970425347
221357 26 18201439130065585484
22854114 59 18342737437843455986
2297311 6 18334586732334750780
23402539 116 18335414703699203087
23532345 42 18114181955904330789
23557571 272 18334016090063383645
23559900 14 18334580096921846166
2838139 119 15912204188793333761
3009799 131 18115009901878547591
34934 24 18187072933118264027
3545911 37 18271810146259674762
474 4 15696565953655299642
5104073 3 18337390448294061715
5281201 14 18272093760298813052
542803 24 16153708721434066342
59755656 215 18343025484816780110
6049 1 18340206293652374380
6442390 28 18336264630472080146
77779 3 18343022185490423986
8272917 22 17489879206593334758
9709674 26 18409733988454466362

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
11.19
1.99
1
0.23
0.01
0.06
0.3
-1.05
0.68
0.39
0.33
-0.08
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.316

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$