53347979
  -OEChem-04232402443D

 40 43  0     0  0  0  0  0  0999 V2000
   -2.2663    1.9282    2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.2158   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.0340    1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.0850   -0.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.7735   -0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -1.8057    0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    2.2068   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.0571    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    2.0383   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -1.0679    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -1.0003   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    1.0392    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    3.4789   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.1418   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -2.1488    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -2.0411   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    4.5826   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    4.4141   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -3.1798   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -3.1267   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.4444   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -0.9962    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.4356    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -2.7932    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -3.1189    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -3.6577    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.0946    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    3.6262   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    3.1018   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -2.1983    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.0124   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.0011    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    5.5729   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    5.2743   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -4.0249   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -3.9304   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -0.7638   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -3.1772    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -4.7196    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -3.7503    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347979

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
29
22
24
31
17
27
7
10
21
8
14
25
16
13
3
30
19
4
12
9
28
18
11
20
26
6
23
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 0.4
23 -0.15
24 -0.15
25 0.16
26 -0.15
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 -0.55
6 -0.62
7 0.09
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 10 11 15 16 19 20 rings
6 3 4 8 10 11 12 rings
6 6 22 23 24 25 26 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032E068B00000001

> <PUBCHEM_MMFF94_ENERGY>
84.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16751278211843291237
107951 10 16669390416548149736
11014199 57 18410855439002167070
11552529 35 18130221558652975026
11578080 2 17916280849415911033
12107183 9 18340781386069062195
12553582 1 18409169921977872486
13004483 165 18337665304989906105
13140716 1 18340768122598089512
13785724 45 18340787965574590935
138480 1 14735912233044669358
13911987 19 17753910603418524388
14117953 113 18198063582308315855
14251757 5 17764887792434251390
14790565 3 10915178471813211655
14844126 61 17902221226991006538
15230672 131 16968588387630120374
16719943 64 16896796866441009030
16728300 4 17030503042334099051
17138139 8 16259251156423444423
19930381 70 18192149514941085475
20028762 73 17839179963487456806
20775438 99 17690226739175903573
20775530 9 18411411813186546098
21133410 171 17323177807442110339
21133410 52 17837186532149221470
21421861 104 18054252057126148867
2255824 54 17977384159297753396
23728640 28 17760640369887543336
238918 7 17188410469640103495
3383291 50 17688297993853633947
4409770 3 17975127639267680116
463206 1 18261959642803400970
5265222 85 17186166362866927422
5309563 4 18409166640433603822
5364581 5 18050259524832755994
563151 97 17977676634113827917
7097593 13 18342187682151101625
9981440 41 17040065447426225233

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
8.01
6.54
1.16
2.61
4.12
0.19
-10.45
0.77
1.78
-1.1
-1.24
-0.09
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.463

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$