9882599
  -OEChem-09042102243D

 51 51  0     1  0  0  0  0  0999 V2000
    0.9617   -0.7378   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.7139    1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    3.3495   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -2.0978   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.0344   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -2.0316   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    0.4181   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -3.1370   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    0.8829    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.0852   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    0.5677    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6817    0.1752    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.9302   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    2.3374    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    0.6802   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.4426   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.2098    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -1.7484    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    2.5735    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.8206    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990    0.3080   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -3.0869   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -2.0023    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.1175   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.2683   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -1.0566   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -2.1176   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.0654   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5434   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -4.1054   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -3.1779    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    0.2363    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552    0.7861    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    2.1032    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    1.1339   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.5173    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.1274    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.8464   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.7932   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -3.8098    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    2.6484    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.9968    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    0.7088   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.7073   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.7170   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.2543    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -1.2330   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.5093    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    0.3366   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -0.3439   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043    1.3176   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9882599

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
11 0.42
13 0.06
14 0.06
16 -0.29
18 0.66
19 0.49
2 -0.57
20 -0.14
3 -0.57
45 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
4 10 12 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0096CBE700000001

> <PUBCHEM_MMFF94_ENERGY>
17.4806

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979637063266875295
10670039 82 18412257337654257170
10759866 29 17968925410223804691
11458722 379 18411134770800168391
12553582 1 18339348730860603513
12645989 146 17983296220541710543
12788726 201 18409161134818021034
12838862 33 18339907252671204377
12954195 1 18343868797049390080
13941206 138 18113897160981925338
13947920 75 18335696170380969402
14251740 79 18411418435999203458
14251751 93 18340485573621254444
14251757 17 17702400450224316846
14251757 5 18337106881921828870
14765038 42 17987253148367785425
14931854 50 18338497726019423823
15021287 119 17458067067206468636
15183329 4 18410009936541431662
15510794 2 18060706071251017558
15629462 23 16701195058177365432
17492 54 18335966615913389991
17980427 23 17023762112443282372
19958102 18 18410576150574962102
20775438 99 16114822577701471423
21236236 1 18342459253144029228
23402539 116 18413387661509056372
23419403 2 16916214623880471458
23559900 14 18270395135446905064
23566358 2 18271247097532808926
25147074 1 18113889439389888810
474229 33 18408889516432428160
5283173 99 18343302600322544632
59755656 215 18342176626952520932
59755656 520 18337111173047422708
70251023 43 17259614275730698623
7226269 152 18335699490000610486

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
12.32
3.69
0.96
24.91
0.49
-0.18
-1.52
2.59
-4.5
-0.01
-0.34
0.06
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.665

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$