3014044
  -OEChem-10101916083D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.2749    2.3773   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.0309   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.6780    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.2229    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.5593    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.0214   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.0194    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.0356    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.0369   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.6017   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.5997    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.3910    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    1.0104    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.0092   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.5328   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    1.2054   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3333   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3325    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -1.1837   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -1.1802    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.4333    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.4356   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.4442   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.4407    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.4181    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    1.4159   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    2.3473   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
10
6
5
7
4
12
8
13
3
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.49
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.79
19 0.15
2 -0.48
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.29
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002DFD9C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6294

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17917710214331052465
11132069 177 16588022420376777263
11769659 78 9439109954020534487
12006461 19 9151164359801494285
12173636 292 18413383250731170031
122479 349 18333733524207223259
12251169 10 15792006818325808934
12633257 1 16443343217206056336
12644460 14 14129645258126504766
12670546 177 16558454366730947245
12892183 10 14345787249587776260
14123255 52 18343018908472549214
1420 369 7997962488388460645
14252887 29 13117995604889769368
14289901 80 18260835907955506707
14848178 5 7925330885093961337
15238133 3 18114181926230391548
15239191 94 10303814280493419437
15342816 4 10952046762586113216
15422964 175 11458689604588906442
15775835 57 18272930548560944662
18186145 218 17275389819330415459
18915474 69 12247674989316103816
19107657 162 11458420236993186040
193927 3 8430310277308782765
19862831 5 16845576417623210630
200 152 13398640463032302438
20281475 54 10159702403805830227
20361792 2 9222962460679873754
20645476 183 17703503372072196887
20645477 70 15913340104051849958
20871999 31 16271352136695893535
21065199 12 14634854362846900252
21503847 285 17968104135731796796
21864079 5 18264211481593356892
22485316 2 10375871874473507099
22646028 28 8790890683131146924
231179 274 18131351925441862592
23227448 37 17844237639170156877
23402655 69 17060346244728151816
23503958 8 11458689591567036412
23559900 14 17895767192225231718
26918003 58 11530756028921332655
2838139 119 18268697330384870949
3082319 5 15339132259611029786
4028521 119 17775006803522296248
4072396 5 14490470851522426351
463206 1 12103575155674836308
474 4 18186803569331954709
633830 44 18334574611953281439
76465 3 11023827240807157205
7808743 9 18264774448906001844
90316 7 15574712512834724615
960060 61 13254792443144023401

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
8.88
1.73
1.36
1.73
0.65
0
6.23
0
0.74
0
-0.64
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.288

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$