132317397
  -OEChem-06192423293D

 33 34  0     0  0  0  0  0  0999 V2000
    3.8773    0.8860    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.6891   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -0.8060    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.9156    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.2573    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.7413    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -0.4674    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.8179    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.4548   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.2070    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    1.1160   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -1.1567   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.1287   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.4902    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.2595   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    1.0681   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.1587    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.2932    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.9031   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.8862    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.7938    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6813   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -1.2048   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.5861    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -2.4612   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -1.9259   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    0.3477   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    2.5772    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    3.2441    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    2.7262   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.3657   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    1.1016   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    1.7081   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317397

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
24
39
14
25
46
4
45
29
30
40
26
35
16
38
15
47
44
41
23
37
3
36
2
21
12
8
11
43
20
34
7
33
42
19
32
5
27
17
28
6
18
22
10
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 -0.14
16 -0.3
2 -0.65
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 0.11
31 0.15
32 0.15
33 0.15
4 0.22
7 -0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 donor
4 3 4 5 6 rings
6 7 8 9 11 12 13 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>
14

> <PUBCHEM_CONFORMER_ID>
07E300D500000001

> <PUBCHEM_MMFF94_ENERGY>
38.068

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187078421843777869
10498660 4 18341044134081461785
10680689 15 18343305898419558443
10803635 8 17560801022215204470
11046707 91 10952048944360882251
11089746 13 18114462357883184900
12186901 62 17989484122016725759
12251169 10 8070028882729800275
12390115 104 17988087669704875225
12507557 5 16371012935631020309
12670543 26 18343029861414549278
12670546 177 18060421330542817436
12892183 10 13262392250451184760
13288520 33 11527951148867733419
13675066 3 12829484844398281578
14123260 362 18186526505133624221
1420 369 11743849049370696716
14251752 14 18412829067253879414
14251764 75 17905048054302120765
17780758 139 8502378806132674894
17870717 6 17274829051510264829
17959699 21 18337392638801332352
1813 80 12607412134482077458
18186145 218 17846781827593680746
193927 3 10591752229602334933
19784866 240 12679170618687469793
19784866 34 17967535644605769458
200 152 15267351716875903010
20300324 65 18413388756757397623
20325693 3 17988925565936018127
204376 136 16588023519603504050
20645477 56 18341615893539918545
20645477 70 16343710958597337950
20681677 274 8645896976954351535
20871999 31 18201716258704035287
21065199 12 12251898183429132704
21637258 2 13254798989201521284
21650355 55 8214136370383033479
22646028 1 11527944556166741610
22646028 28 10735868491435449281
22959321 60 13406790030258519370
23402539 116 18412543211104597604
23402655 69 18341049631655061032
23557571 272 18201446890833898373
23559900 14 17914608354849177090
23596394 208 17489035868405882526
26918003 58 10809338953477898239
270888 7 18114463353614426005
2767999 5 17895191138832648460
2838139 119 18259988193323058124
32948 21 18343304734836517678
3472631 163 18337955589177072133
34797466 226 17561082561563754360
351380 3 12679468581885218780
4028521 119 18342457023623622513
42 15 8718827595824844114
4259306 186 14979964640272580756
441001 317 18335140920692077000
474 4 17676492752090920388
49783359 22 9943809963145557172
4990 188 17846780706791741350
5281201 14 17703789262396385880
543368 44 18261394481041730725
57265010 4 11458418029691206567
633830 44 17968377849249189186
76465 3 10807924955881238505

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
11.84
1.81
1.05
10.87
0.49
-0.04
5.8
-4.4
-1.83
-0.03
0.48
0
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.654

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
