5452236
  -OEChem-12282220223D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.2125   -0.7761    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.5658    0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0341    0.8612   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3338    0.7527    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.5483   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.5234    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.3112   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    2.0317   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.1274   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.9254    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -1.0712   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    1.4692    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    3.2122   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.0706    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -2.3995    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.5742    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    0.8479   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.1277    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    1.2131   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.6175   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -2.5527   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -2.5847    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.1263    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.4564    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.7818   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -2.3741   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.2154   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.1686   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.8390   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.9204    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    1.3022    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    2.1283    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.6003   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    3.3080   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    4.1130   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.0047    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -3.0279    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -2.2921    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -2.9239   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5452236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005331CC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.93

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17972621019218077894
11086676 242 18340220612883286034
11471102 22 18339651151559178746
12382932 28 18343302556824180544
12524768 44 18342465807016300663
12696612 119 18269566085681605715
13140716 1 18340773632729900649
14817 1 8891226582205917616
15775835 57 17771068477525848520
15881359 60 17838292541033218756
16945 1 18121501525016765817
17990270 104 18411417340756175760
20511035 2 18054771911330294812
20645476 183 17250643979071257110
20645477 70 17684921797830842203
21501502 16 18413108329452228141
22721475 48 18341336578488769456
2334 1 18412547634382835677
23388829 49 18056475286558768925
23463225 33 18412261752753958912
23559900 14 17549817782250732150
23590187 169 18128528452464458719
257057 1 18339909442339361574
2748010 2 18412825784997006005
2897 32 17548407558922120548
31174 14 17973743638044492747
528862 383 18124878107956086959
5845 1 17845389764162912309
598444 67 18048319937979556465
81228 2 18121230787548147809
8809292 202 17978793402813736186

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.41
3.09
1.12
0.1
1.75
0.05
-2.49
0.75
0.58
-0.19
-0.35
-0.33
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.095

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$