132326929
  -OEChem-06192423313D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.0058    0.9977   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.1061    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.0412   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3321    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -0.2561   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -0.3960   -0.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566   -1.1487   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -0.3988   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.9141   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    0.0128   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -2.5977    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.6837    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.9777   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.3657    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.6717    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -0.0693    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    0.8402    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.2452    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    0.6185    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.4566   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    1.0835   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -0.5377   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -0.1917   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -2.7851    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.0674    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -3.0975   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.7117    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.1727    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.9878   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.4703    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    1.6865    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -1.2698    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.9069    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -1.5943    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711    1.2862    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902   -0.2149    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326929

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
11 0.18
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.62
17 -0.14
18 0.28
19 -0.3
2 -0.36
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.73
5 -0.04
6 0.48
7 -0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 5 7 8 9 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
07E3261100000001

> <PUBCHEM_MMFF94_ENERGY>
39.8864

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18413114952270602385
10498660 4 15266237825897886177
10906281 52 18272093855247250252
11089746 13 17274813649895003081
12236239 1 17917709110508379499
12500047 106 15339112468021863917
12633257 1 18186526518414301923
12916748 109 15769504183392209659
13140716 1 18264483061223555514
13583140 156 16805863165639696838
13675066 3 17846499239988195030
13760787 5 18336255821499015332
14341114 176 17894917333987091665
14341114 328 18272663359035837897
15188451 53 17386867165579470707
15209294 21 17989485216753240849
15238133 3 17775292668040259128
15295992 7 18130223886229844072
15475509 35 16370994201427203288
15475509 8 18129965398725593252
16945 1 18263063527361284500
18186145 218 18411692218953172980
18222031 100 15502373473789722767
18769570 83 16559031571285107642
19784866 9 18343588412793906425
20645477 56 15841551890246701405
20739085 24 18261402147627185764
21033648 29 17750493196108029780
21267235 1 18261109622627699466
21637258 2 14996275933904192520
2297311 6 15719395010155229279
23184049 59 18408037437959992252
23402539 116 15841544167647719745
23557571 272 16371275624542318927
23559900 14 14779268643507181581
268830 7 18130211766201925464
26918003 58 17967540077813852729
2916195 48 15769768070166697963
33382 64 16153705371860775144
351380 3 12901551264884296425
4340502 62 18339375110549742331
465052 167 17676213463590290706
5104073 3 18265887128929505026
602551 16 15502661537003705281
633830 44 18201723984907024748
7495541 125 17022904562372102860

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
11.91
1.76
1.34
5.69
0.37
-0.35
-1.16
6.95
-1.25
0.03
1.67
-0.1
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.57

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
