5318557
  -OEChem-06052502263D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.7665   -0.3479   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    2.2267   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -2.4797    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.3130    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.1310   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    1.1671   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.2072    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    1.3891   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.9851    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.5443    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.3772   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3303    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    3.5201   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -3.2058   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -0.0961    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.3775   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.8463    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.5562    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.3947   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.5167    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -1.1164    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.6468    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    4.2414   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7860    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    3.6137   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.3256   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -2.6987   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -4.1968   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -0.7485    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.2909   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.9419    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  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
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.28
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 0.03
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0051279D00000004

> <PUBCHEM_MMFF94_ENERGY>
68.2171

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18265890259876663676
12390115 104 18127709148877701480
13140716 1 18266181827741228538
13380535 76 17903347118075889733
14614273 12 18117276948087908541
15042514 8 18409734001244565754
15490181 8 17616237101307365033
15669948 3 18408595972993209162
16752209 62 18264470841529823928
16945 1 18338505413319546026
193761 8 17833550094253648963
20510252 161 18342456989638638648
20524608 308 18411979131495669006
20588541 1 18343589555049731726
20645477 56 18342174454142342920
20871998 184 18410295778697743292
21029758 27 18187375362396568412
21339142 126 18410571799319182514
21524375 3 18045493119486366200
2334 1 17905325487280796402
23402539 116 18343294886091594263
23419403 2 13571907092709850168
23557571 272 18272380754825925108
23559900 14 18200869566838208266
23598294 1 18263071141969444752
257057 1 17979907534283360622
2748010 2 18194403281801851775
3071541 12 17187283466000635692
3250762 1 17761787160953111459
43471831 8 18189333468267974482
559249 180 18118399545908796434
57426455 70 18263093239581041491
69090 78 18343862229775713398
6992083 37 18198074757581137067
7364860 26 17331956127893583716
81228 2 18195794387354725122

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.07
3.22
0.78
8.56
0.56
0.02
-0.49
1.05
-2.84
-1.09
-0.37
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.799

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$