132326960
  -OEChem-06192423313D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.6352   -0.4105   -1.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.4188    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.3212   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.2314   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -0.8671   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0215    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -1.1995    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.1471    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.4461    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8491   -0.1361   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.9699   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    2.5991    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    2.3640   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -0.6107    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -1.2903   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.7250    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.0868   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -1.7364   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.9745    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -0.7729    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -2.1990    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -1.1733   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    0.8044    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -0.4254    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    0.1572    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.3883   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    2.2759    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.3320    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.6917    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9257   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.4523   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.0775   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.4210   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.4298   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.2200   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -1.6053    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326960

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
13
4
15
16
2
12
8
7
3
6
5
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.57
14 0.62
15 -0.14
16 -0.3
2 -0.57
3 -0.66
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.73
5 0.3
6 0.3
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
07E3263000000001

> <PUBCHEM_MMFF94_ENERGY>
32.8426

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14996285842346550663
12251169 10 16702293547170557030
124424 183 18335983082638719749
12707595 3 17967248710715160298
12892183 10 16558747884558851482
13134695 92 18341891922134633637
13296909 8 16845286116768138825
13533116 47 18266182923617837131
14178342 30 17203066101225212003
14252887 29 18408598184742883978
17041 49 18201732751299382809
17357990 137 17345211058599952433
1813 80 18339656550754959246
18186145 218 7925628942538026562
192875 21 17989484143750070433
200 152 17241050903533578714
20097449 115 18407760322122217108
20339313 130 18261395571873577604
20361792 2 18335413560852520718
20559304 39 17988654050629952545
20645477 70 18115017640887563647
20671657 1 18197221566364147965
20671657 53 17458635484114985942
20711985 327 18272371966362293204
20871998 22 18410285909216376912
20871999 31 14706928445502076419
21041028 32 18413111640819662240
21061003 4 18409161091261439271
21296965 67 18334294240925226700
2255824 54 18190468340171087477
23175994 123 18113904827355382927
23382010 3 11531062805518846086
23402539 116 18261674753912908002
23419403 2 18268406019584938268
23559900 14 17603864572238465239
3286 77 18336269041450627939
4175511 71 18341058466424173737
6049 1 17458620168472650557
6992083 37 17775556550735687471
7364860 26 18198341951722971040
7615 1 17845090843524950069
81228 2 17974555910612218988
83771 10 18409167684331689610

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.41
2.2
1.46
0.47
1.8
0.12
-6.02
-1.79
-1.84
0.02
0.32
0.27
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.539

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
