70146438
  -OEChem-05072406013D

 31 33  0     0  0  0  0  0  0999 V2000
    0.0574   -1.1244    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.7066   -0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.0635   -0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.0320   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.7900   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.0067    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.0842   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.0597   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.7301    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.3162   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.9746   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.4803    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    2.6772   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    0.0801    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648   -1.9662   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -1.6374   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -0.1823    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.2681    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -1.2412    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.6172   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    1.7713    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.8829   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.2903   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    1.3019    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    3.7389   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    0.6215    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -3.0135   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -2.4612   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.1256    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -1.7742    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.7571    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70146438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.02
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.12
5 0.36
6 0.63
7 0.09
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
6 2 3 5 6 8 13 rings
6 4 9 10 14 15 18 rings
6 7 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
042E598600000001

> <PUBCHEM_MMFF94_ENERGY>
72.6956

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18189910875503131656
11132069 177 18411699868026202129
11543360 7 14057008247103603849
12032990 46 18409450279973052709
12236239 1 17168144495240538218
12363563 72 18334021604869885394
12553582 1 18261383438807328771
12596602 18 14908174278678342791
12714826 92 17749664113032862805
12892183 10 17418095403455641248
13288520 33 18409167692605035206
13544653 18 18059852874277870021
13583140 156 15985096384300463019
13675066 3 18130786776243620185
13862211 1 18333726918547775523
14115302 16 17240772808432327434
14252887 29 18342459244517230074
15196674 1 18410012160674789621
15209289 33 18259988184474420243
15352361 1 18410575093342950735
15536298 74 18341333400281620193
15848700 24 18408040719193725956
15848702 151 18343585139965633383
15885798 251 18408323284870785037
16752209 62 17676481709877812576
17349148 13 17386005027471090322
17492 89 18122908900212341495
1813 80 17967254199730824812
18186145 218 17386001827651674727
18222031 100 18410003368971595795
19141452 34 18273495676268636943
193927 3 18334868254925691587
20028762 73 18198626721373108503
20281475 54 18411423920572486612
20374829 77 18408039593775215727
204376 136 10807934868650037381
20645477 70 18190175870463207895
20871998 22 18411982464005454772
21267235 1 18408893953518734323
221490 88 18118130401076037963
22950370 63 18408328786755292902
2297311 6 18340496569227921868
23366157 5 17897447426196496820
23402539 116 18408878521147254382
23557571 272 18270403785136096484
23559900 14 18272647965366711800
26918003 58 17775282738181131706
3004659 81 18113623387028561238
314173 85 18410857650635530681
335352 9 18409449168483956221
351380 3 18114180826138281482
4214541 1 18343585109974689489
5104073 3 18269283524895743649
5924683 9 17202755025355217823
7364860 26 18196654222664905800
7495541 125 16153719764016511145
7970288 3 18334290972250380426
9709674 26 18191871347574502371
9971528 1 18411417345030147856

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.77
2.23
0.86
0.44
0.91
-0.03
-6.02
-1.63
0.46
0.53
-0.53
-0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.609

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$