2871
  -OEChem-05032418483D

 38 39  0     0  0  0  0  0  0999 V2000
    5.9992    0.3437    0.1474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.3480    2.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    0.1398    0.4489 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.9221   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    1.3821    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -0.3794   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    1.4689   -0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    2.5366    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.0361   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.1591   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -1.0063   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.9566   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.2167   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -2.2078   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -2.1682   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.1808    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -2.3220   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.4588    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -1.6974    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    2.6525   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472   -1.9183   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    3.7272   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    1.1818    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -3.1781   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -3.0915   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -3.0109    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -2.2342   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -2.7833   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.8324    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -2.4161   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.9897    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    2.4465   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593   -1.7728   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010   -2.9284   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -1.1946    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    3.4036   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    3.9254   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    4.6571   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2871

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
35
13
2
14
40
39
29
3
4
16
28
32
30
12
11
27
26
20
10
6
36
33
19
34
31
24
25
9
8
22
18
17
5
21
7
38
23
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
10 0.08
11 -0.17
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.14
18 0.71
19 0.28
2 -0.68
20 0.28
23 0.15
24 0.15
25 0.15
3 1.49
4 -0.35
5 -0.23
6 -0.55
7 -0.55
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
6 5 9 10 11 16 18 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00000B3700000001

> <PUBCHEM_MMFF94_ENERGY>
50.8567

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894918437782851811
10670039 82 18261689146280025340
12107183 9 17684357361238300026
12236239 1 17775573039273586954
12403259 118 18260824882769117776
12403259 226 18412259549747160905
12403259 415 18130780174821208608
12403260 363 18335138691503771655
12616971 3 14189570845284749538
12916754 54 18342743992306596923
13583140 156 18043545910089325027
13944108 23 15736828527092247493
14251764 38 18260270732803123404
14787075 74 18129943498297109827
15196674 1 18339642239839538942
17844677 252 18411424977208157942
18186145 218 18130799923349535718
200 152 18131070446418526771
21267235 1 18342183284400132494
21279426 13 18268713797478829510
21315763 129 18408881811382132516
21315764 268 18340762745357732888
21524375 3 18272655687765577366
21709351 56 18270677554677851206
22393880 68 18265616485306692695
23402539 116 18260264166557159207
23559900 14 17909827635331313286
350125 39 18341896298684624595
3545911 37 18272934959803743370
4214541 1 18339080393523966037
4325135 7 17988645233294455927
474229 33 18341613771605099887
5104073 3 18340202986327123034
5283173 99 18040703746390012805
59554788 248 17703506602103615167
90127 26 18188783751372113826

> <PUBCHEM_SHAPE_MULTIPOLES>
432.97
12.69
3.27
1.04
0.88
2.15
-0.64
-1.16
-0.16
2.3
1.04
1.12
0.32
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.322

> <PUBCHEM_SHAPE_VOLUME>
259

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$