132326905
  -OEChem-06192423313D

 24 25  0     0  0  0  0  0  0999 V2000
    3.2834   -1.4037   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.2014    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    0.0168    0.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.0601   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.1004    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.2042    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.9206    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.3351   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.2046    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.8821   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -0.5254   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9262   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    0.8799   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -0.1427    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -2.0426    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -1.5670   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.3925   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.6708    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.1562    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.5670   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -1.1834   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.8759    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    1.8009   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.0427   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
5
17
20
11
4
9
6
13
21
7
16
12
10
3
18
2
15
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 -0.3
19 0.15
2 -0.51
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.48
4 -0.71
5 0.09
6 0.22
7 0.22
8 0.62
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 4 acceptor
4 2 5 6 7 rings
5 3 4 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07E325F900000001

> <PUBCHEM_MMFF94_ENERGY>
29.706

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186516584292329957
11062470 55 18260548930850934664
11401426 45 18410570699812849048
114248 4 18411418436141517765
12251169 10 8646768898048866969
124424 183 10809338958115678775
12932764 1 16845562110944554019
13675066 3 12324236191887607516
14252887 29 11530752696638965464
14325111 11 18410575076136499898
14415576 193 18409732824660214980
14897335 6 18410575115334654386
14993402 34 17489870453238793700
18186145 218 17895194363814880830
200 152 17846780693843484024
20279233 1 18113907065202233802
20281407 28 14261351332174732137
20300324 65 18341893013282744877
20645464 45 11169908364885786545
20645477 56 18260830401849338517
20645477 70 18342740663596588638
20871999 31 18341319077182775975
21293036 1 18272089413427951456
22485316 2 18343861112878189383
23402539 116 18259977193288963412
23402655 69 18341892965663707781
23559900 14 18412544284994354946
4028521 119 18041552555975559429
42 15 9583520923234624108
4990 188 17917439722197361684
5104073 3 18409730638310897955
77779 3 18411420596267422615

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
9.03
1.32
0.68
2.07
0.08
-0.02
-1.7
1.68
0.12
0.05
-0.09
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.769

> <PUBCHEM_SHAPE_VOLUME>
143.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
