70537322
  -OEChem-04242412153D

 41 41  0     0  0  0  0  0  0999 V2000
   -4.4691    0.6116   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.0513    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    2.5716   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.6032    0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.4372   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.2249   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4378    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.5464    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -0.4615   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    0.2672   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -1.0750    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.2570   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -1.4275    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.9045    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.8100    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.5031    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.0251    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.6915   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -3.3980    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    3.2804    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -0.4350    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.3020   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    2.2475   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    2.0239    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    1.3926    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    0.1487   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -1.4262   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -0.6435   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -2.4555    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.7050    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.7983    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.9567   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    0.9742   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -0.2784   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.4538   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -3.6925   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.5726    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -4.0395    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    2.8283    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    3.2948    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    4.3102    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  3  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70537322

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
7
8
2
5
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.18
16 0.62
17 -0.14
18 0.28
19 0.28
2 -0.36
20 0.28
22 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.3
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 8 9 hydrophobe
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0434506A00000003

> <PUBCHEM_MMFF94_ENERGY>
76.2013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17967247589723200461
10366900 7 17988633091099792979
10411042 1 18050569840067205867
10595046 47 18335702767498396746
10680689 15 18409740568613103602
10912923 1 17967812748175996450
11056379 131 18411989078292234678
11315181 36 18334861623844222508
12107183 9 17759235198844569818
12236239 1 17676203563622120898
12390115 104 17985559861901613833
13140716 1 18339646758593443123
14251764 75 17694791718308235377
14528608 73 18187932820041152276
15183329 4 18335144134193005254
15778101 99 18341338795093067880
16087824 20 18410009920052087341
17834072 33 18260547836177788018
17844677 252 18341059579564222544
20300324 65 18335985349975276650
20645477 70 16701465559570702686
21267235 1 18336271253538432355
21315763 129 18411699929073901984
21426921 1 18411703196509831547
2297311 6 18341621442089240087
23402539 116 18261669363396518846
23557571 272 18339647835918506415
23559900 14 18340760541765041072
245318 6 16881620776127061868
2748010 2 18124580123905721401
300161 21 18040709269132463818
335352 9 18337947996413396895
34797466 226 17988648510586481468
351380 3 12463570673599760820
3545911 37 18334857216437403206
4214541 1 18410012113762387320
441001 317 18411419505804912240
474 4 17458352935686490804
5104073 3 18260830350536351394
531348 171 17703228395364882030
77779 3 18410576163454413170
9709674 26 18200032824323252383

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
14.08
2.86
0.92
23.9
0.19
-0.24
1.88
-3.58
-4.4
0.78
-0.13
0.17
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.194

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$