2852593
  -OEChem-05122418393D

 37 39  0     0  0  0  0  0  0999 V2000
    1.7837   -1.9287    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.3397   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    0.8794    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    0.2911    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.1125   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    1.0644   -0.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.5398   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.9287    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.1895   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.7382   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -1.2446    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.9152   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.1594    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.8180    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.2750   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.3690   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    0.1424    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.0672   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -0.3115   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   -0.7409    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    1.3520   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    0.3440    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    2.2949    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.8909   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -2.1803    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.6926    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    2.0837   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -1.9593   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -1.4205   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -0.0809   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.5249    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    2.1965   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    0.4040    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.0168    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    2.5638   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    2.6883    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560    2.7408    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  3  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2852593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.62
11 -0.18
12 0.03
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.53
5 -0.18
6 -0.43
7 0.03
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 5 6 7 8 10 rings
6 12 13 16 17 18 19 rings
6 9 14 15 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
002B86F100000001

> <PUBCHEM_MMFF94_ENERGY>
87.7901

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15719392875788754212
10906281 52 18261126183483353766
11089746 13 18272928336526303680
11315181 36 18200871880522613023
12107183 9 17411915976636298914
12236239 1 18343300366438364610
12616971 3 18407760339491665676
13167372 99 18411420575262383576
13583140 156 15285625642609740614
13631057 29 18192708067523800475
13675066 3 16732983162980094166
13760787 5 18186517730900612590
14251764 18 18334298678016820525
14341114 176 16515687740997673606
14573314 32 16487263170422376604
14790565 3 18333735732110797732
14840074 17 18187082866850138390
15048467 5 18272371966557543648
15183329 4 18408035221862479630
15348495 7 16371014056733788704
15788980 27 16515399690215315550
17980427 23 18130792291061380005
19489759 90 17132115757691908807
200 152 18408877451642232646
20511986 3 18271231755598085673
21033648 29 17096068294766312412
21236236 1 18114736045240507365
21267235 1 17895193269610998858
2303208 19 15936410009723280594
23081809 10 18412541033471879822
23175994 123 17167579397513338605
23402539 116 17703788132513843333
23522609 53 18263946426440539180
23536379 177 17775567542031796766
23559900 14 16128653054818785859
23569914 2 16553632922033374016
23845131 108 17177982727354678900
26918003 58 16805039631688929402
300161 21 17846497023985686190
34797466 226 16558192734371242420
4340502 62 14779539094178621232
5104073 3 17968936526173790504
542803 24 18343301478644853674
59755656 215 17822286848064538378
6327066 14 18056480552896413041

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
15.07
1.66
1.31
9.09
0.4
-0.02
4.1
1.21
-1.21
0.07
-1.12
-0.01
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.508

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$