10847403
  -OEChem-06192423193D

 30 31  0     0  0  0  0  0  0999 V2000
    3.4724   -1.2427   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.9183   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410   -1.0371    0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.2063    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.0398    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.6807    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    1.5151    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.8654   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.7524    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.6283   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.1726    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.1435   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -0.4095    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.3802   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573   -0.5132    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.0212   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    0.6671   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -0.2864    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    2.3620    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.8916   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.7776    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.5087   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.0943    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -0.0423   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.8998    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -0.5131    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.4611   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276   -0.6975    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    1.2991   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    1.3198    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10847403

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.26
18 0.36
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.56
6 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
00A584AB00000001

> <PUBCHEM_MMFF94_ENERGY>
53.6129

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408042931265309812
11287383 113 16805326634130495908
11315181 36 17240769484006334037
12091667 2 18342458131983524145
12107183 9 16339232449420318211
12236239 1 17703791444244838785
12516196 113 18202561795851504912
12596602 18 16343699950169241298
13288520 33 18201999932677608301
13533116 47 17846781776829785990
13760787 19 15791722019017901449
13760787 5 18411140276790259285
13862211 1 18412824694312605070
1420 363 18334298664994768658
14251718 22 16081088190348633587
14251731 8 17458343056618196923
14251764 46 16343985805748459670
15716309 27 17917992772024286022
17834076 25 16200434671622556638
1813 80 18271541835104986949
187816 3 17676205775256004320
19489759 90 16225764112438523669
200 152 18343298172142469497
20281389 69 10735877257991513330
20645477 70 18260543377659187818
21150785 3 11458431258053315297
21236236 1 18339079289939475705
21267235 1 18410580565880105678
2297311 6 16588024619768992925
23035841 295 18342738524364979015
23175994 123 18186523228770332069
23402539 116 17988923366443595349
23522609 53 17986420912624067312
23536379 177 15985108504951424990
23559900 14 17240765128893781968
26918003 58 18187368744141674115
293599 30 9511460017982736708
3004659 81 17676205775989155624
34797466 226 16443358575740127246
351380 3 18343861121600064302
4463277 17 18411982459578664008
5104073 3 18268425733921923944
542803 24 16272209704109821624
59755656 215 18113336380319141642

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
15.13
1.22
0.94
13.87
0.35
0
-4.91
0.05
0.68
0.01
-1.48
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.311

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
