132306316
  -OEChem-06192423273D

 39 40  0     0  0  0  0  0  0999 V2000
    4.4083   -1.2384    0.2821 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.7480    0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.0802   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -0.1209   -0.7964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.5644   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.0985    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.8341   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.4708    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    2.9453   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.5432   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.8140    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -0.5238   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.8688    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.6061   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.7669   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.1357   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -0.6275    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    1.2761    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.4754    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.8040   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    2.0937   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.3940    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    3.1721    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    3.8976   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    3.0971   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.7896   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -1.4714   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.3701    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.1902    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.0454   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.5330   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.2249    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -2.7398    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.2443   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    0.3897   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.6359   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    0.7300   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -0.1606    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.4900    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306316

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.3
11 0.27
12 0.27
13 0.23
14 0.23
15 0.62
16 -0.14
17 -0.3
2 -0.57
3 -0.81
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.73
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
5 5 6 7 8 9 rings
6 1 3 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
07E2D58C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.532

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18413673513104927127
11578080 2 18115005434480239308
12119455 92 11599998838705873659
12251169 10 13973960999949600990
12553582 1 18338784654808326479
12707595 3 18411417332256028943
12788726 201 18264491680858882882
12841375 25 18408881828256176496
13134695 92 18130502028555064585
14252887 29 18059859450110540934
15375462 189 18334008389187320658
15664445 248 18341910566956385596
15848700 24 18131346388928363951
15885798 251 18343302531038337811
16945 1 17531259369569792212
17804303 29 18407759244670747991
1813 80 18272656727084002492
18186145 218 18335132146780805671
18222031 100 18060416910916176351
18410436 195 18343302573914489112
19078846 21 18411985724217824865
200 152 17822293436153681458
20097449 115 18341606014519331008
20339313 130 18272092724884737909
20369508 70 18409441518667088823
20600515 1 18202286896184595334
20645477 56 8069442821921499070
20645477 70 18269555108325628087
20671657 53 18409731759471648913
21033648 29 16486683667966099371
21041028 32 18272368668192017385
21250096 35 18409728443604143011
21296965 67 18412260606066295228
22112679 90 18128000566529427512
22218785 32 11530485502074670442
2255824 54 18264487463206220927
23175994 123 18341616997124935199
23419403 2 18125973088568140576
23557571 272 18271242695623489390
23559900 14 18115583898260916063
366044 4 10809348840682387716
4990 188 14923946738834977979
5104073 3 18128544945893542091
5902787 121 18411697729043136286
633830 44 13406797726687459519
7364860 26 18129100206821489029
7495541 125 18187372077368955763
74978 22 18340486793829965719
81228 2 18055930796137590872
9971528 1 17704353269001146741

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
8.02
2.42
1.3
7.36
2.09
-0.05
-6.05
0.21
-0.74
-0.61
-0.78
0.12
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.11

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
