132326931
  -OEChem-06192423313D

 32 33  0     1  0  0  0  0  0999 V2000
    4.2568    0.6228    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.5959    0.1283 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1378   -0.1927    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    0.8477    0.7810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0195    1.9720   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.3384    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.4580   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.0942    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    0.4043   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -0.7230    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.2116    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.1031   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -1.2303    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -0.9203   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.3837   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -1.5687   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    1.2210    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    2.2243   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.8763    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.7230    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.9156    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    2.3076   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    0.8780   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.9071   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    1.0294   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.9828    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    0.1365   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -1.8651    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -1.3153   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.0882   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405   -2.4265   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.8889   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326931

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.3
2 -0.84
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
4 0.3
6 0.37
7 0.37
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 cation
1 3 donor
5 2 4 5 6 7 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
07E3261300000001

> <PUBCHEM_MMFF94_ENERGY>
46.0537

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17530685415635878061
10751810 167 16805036333280679097
11128504 68 15574437634737746262
11543360 7 15791738515807858906
12032990 46 18409168813718132480
12186901 62 17312816079118235679
122479 349 9294990372219430608
12251169 10 14405183988722608593
12596602 18 15051725387625389446
12633257 1 15267339630410781022
12670546 177 17095530599410411014
12892183 10 13829851279731057894
13533116 47 17774437299738879723
13544653 18 18202284701651641872
14123255 352 9439398012944986502
14178000 29 18410293635556639516
14178342 30 14404915712612941413
1420 369 17775289335425127670
14252887 29 18343015619007700560
14386348 63 18407759244037868602
14455015 7 18342462538351230331
15375462 189 17132112433635200034
17041 50 17895187839997084613
17862501 102 16128368298798063623
17870717 6 18040438772065963527
1813 80 17846232037620780716
18186145 218 17312825982811881148
193927 3 18201732725534977150
19784866 240 18060700611208185695
19784866 34 11241969286911452164
200 152 18131067121422372944
20112054 13 10375865264861470098
20281475 54 17917990611418417812
20325693 3 17022904541108295207
20374829 77 18333727988163170722
20388580 30 18334864934915997980
20432913 95 17917711305358194954
20645476 183 15285356249824394699
20645477 70 18337386144736706836
20671657 53 18410863169631842660
20871999 31 17603869974695504261
21637258 2 17774713186973902038
22094290 60 17675922088703393613
2215653 11 18335974316605233151
22713019 99 18335139795221007987
22926399 37 12035445043331017215
231179 274 8718833076192531798
23175994 123 18411699907119050113
23402539 116 18114748123099408708
23402655 69 13695593252184775122
23403322 49 18335703806020827630
23500284 214 8790591616179408092
23557571 272 18261675852944436444
23559900 14 18187078494473405204
2838139 119 12901551256284098134
2871803 45 18335138653271429450
2916195 48 8430304719652763614
3004659 81 16805870794018839738
351380 3 17775287140744429222
42 15 16845857896884222179
4259306 186 18339924814444324910
4463277 69 18201723933704975102
4990 188 17967246520287036017
5352402 22 17489314044795014166
573450 72 15913610575306607763
76465 3 17274812584732219911
83771 10 17988923353669248904
90316 7 15769782338100679849
9709674 26 17606401218546624563

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
10.69
1.58
1.18
5.19
0.21
0.01
-6.47
-2.32
0.92
-0.18
-0.53
-0.04
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.842

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
