71157
  -OEChem-05132418553D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.3682   -2.0474   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.1626    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.2327   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.0601   -0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    1.4895    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.1521    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -0.3147    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -0.8599    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.1594   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.1280   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0135   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    1.1976   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.2155   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.1517    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.2614    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    2.5301   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -2.5006   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.0778    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    2.2586   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.7976    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    1.2563   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7978    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.8389    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.4245    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -0.7669   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.0178   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.0154   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    2.0639    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -2.2104    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    2.5822   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.7114    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.3476   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -2.5773    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.5687   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -3.3702   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -0.1136    1.1073 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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71157

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
10
8
11
6
5
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 0.12
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 0.14
18 -0.15
2 -0.57
27 0.37
28 0.15
29 0.15
3 -0.66
36 0.15
4 -0.55
5 0.3
7 0.06
8 0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings
6 11 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000115F500000001

> <PUBCHEM_MMFF94_ENERGY>
63.6013

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13398637100030959083
10616163 171 18340770463250446471
11370993 70 18411135831504564547
11405975 8 18408605855433298137
12107183 9 17764593114463594707
12236239 1 17847057788153999772
12251169 10 18411419501251241909
12507557 5 18411133636702416713
12633257 1 18187357727524426450
13167823 11 18408603681910924819
13583140 156 17988633125654723033
13675066 3 17989484117310178292
13760787 19 18272934942191156351
14252887 29 18334296418695334802
14289901 80 18411139181715718305
14341114 176 18411986844803381936
15788980 27 17704069586094825852
17349148 13 14923943448805367225
1813 80 16950570956270872741
18186145 218 18335417950177150479
19050596 39 18411982489848819189
19784866 9 18273214179458185866
20645477 70 18272368620614788783
21065198 57 18409730638548254341
21065199 12 18410013213099928761
21637258 2 15213564665076314626
22646028 1 12901549044021986129
23402539 116 16877936122838913694
23503953 91 18412542111281668475
23559900 14 18271244924268748610
26918003 58 18412259515044212994
3421961 26 18197216936975524022
3545911 37 18413390916931008989
42 15 18260831479537866293
4214541 1 18410292497759473433
5104073 3 18410572907119961451
5924683 9 18271801380696102183
77779 3 18410857663699637721
8272917 22 18341055142446170606
9709674 26 18409455799180686027

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
10.56
2.13
0.89
5.55
0.17
-0.01
-0.29
2.71
-1.01
-0.2
0.12
-0.02
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.591

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$