4118151
  -OEChem-04192407183D

 30 32  0     0  0  0  0  0  0999 V2000
    1.2406   -2.2067   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.2162   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.4833    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.2667   -1.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    0.3485    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.7031    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    0.5057   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    1.9109    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.7453   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.6295    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -1.2256   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.8237   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.1042   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.3928    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.4292   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.1545    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -1.0821    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    1.5383    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    2.6068   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.7387   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.3226   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.7151    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.2288   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -1.5710   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.0616    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.3523    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.8331    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5338   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.1064    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -1.5256    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4118151

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.3
11 0.54
12 0.09
13 -0.15
14 -0.15
15 0.29
16 0.29
17 -0.15
2 0.24
28 0.15
29 0.15
3 -0.66
30 0.15
4 -0.41
5 -0.41
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
003ED68700000001

> <PUBCHEM_MMFF94_ENERGY>
42.318

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335419075564193776
11031198 65 18273216378576497350
11132069 177 17676488362845307999
11471102 20 18272653428928836030
11543360 7 17988348318020683407
11615757 297 17917715711925893555
12119455 92 18413666902913200166
12236239 1 16415482627370939722
122479 349 18333729139061301788
12251169 10 17313105280129091205
12500047 106 18040997353705329074
12730499 353 18412269411166158883
13705890 14 10952054450904620586
13764800 53 18113899381178732513
14252887 29 13117994483945542304
14289901 80 17386292094426440602
14341114 328 16153993568646205916
15219456 202 18408326592090444626
15309172 13 18272092737901612418
15422964 175 11242514602040457504
15653759 3 18040436615860148392
15775835 57 17846215596195580540
16945 1 18131069290349462122
1813 80 16626610704514321374
18175812 5 18334296487172146982
18186145 218 17989212585588933204
18219364 16 18271534198810850810
19049666 15 18117280250669514187
19862831 5 16343984714789778152
20645476 183 16630802201778832653
20645477 70 18202289069976546334
20871999 31 12895080634195455154
21639500 275 18060413629624231498
231179 274 18410856573036426960
23175994 123 18197226836785249814
23402539 116 18042120024488075779
23557571 272 18115604745515453187
23559900 14 17822580395529602054
23598291 2 16341753676938120919
25 1 18272089392158882242
27216 239 18119242007025744992
3060560 45 17917710171866611606
474 4 18343582936610623817
4921388 177 14333129727721740477
7364860 26 17898282797462221515
74978 22 16916783067250089856
77492 1 16415483718287514074
81228 2 17335323318098689706
8272917 22 17917159277627933383
90316 7 15864062157315749837

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
7.94
1.81
1.17
0.72
0.05
-0.04
-3.76
-0.07
0.65
0.11
-0.42
0.13
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.446

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$