25559791
  -OEChem-05122415433D

 29 31  0     0  0  0  0  0  0999 V2000
    0.4867   -2.1034   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.0746   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    0.4648   -1.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.1679    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    1.5344    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    1.0120    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.1774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    1.0327    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -1.3769   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -0.8899   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -0.1681    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.3640   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -0.4124   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.8600    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.3758    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.9135   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.5282   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.9870   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.5338    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.9151   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    1.7423    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.9572    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -2.3175   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081   -0.1789    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.2918   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.5635    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -0.7017    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    1.6165   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    0.9190   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25559791

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 0.4
14 -0.15
15 -0.15
16 0.16
17 -0.15
2 -0.48
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
4 0.14
5 0.3
6 -0.14
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 13 14 15 16 17 rings
6 6 7 8 9 11 12 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>
018602EF00000001

> <PUBCHEM_MMFF94_ENERGY>
58.0537

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408320016774952847
10498660 4 18341615888728356820
11132069 177 18413389817387492345
12107183 9 17541650622188546752
12236239 1 18186237338450728616
12251169 10 18186518778772379810
12403814 3 17894911806991832029
13140716 1 18269839886116150793
13214271 11 18272646848986223751
14004511 7 11169911680283884997
15196674 1 18411138017441905803
15536298 74 18271248205523666158
16945 1 18342460305442866697
17492 89 18262515879728447499
17862501 102 18261385625124796698
18186145 218 17312822667054813674
18522853 276 18410572894251064896
19050596 39 18334574629164370402
200 152 18113333124126691507
20510252 161 18201722816639165649
20645477 70 15430027730791383226
20715895 44 17755005411930666445
21267235 1 18409457993839973763
2297311 6 18130519582006957484
23048698 100 17531247257888501024
23175994 123 14273458059077143991
23402539 116 18343014519321934558
23463225 33 18334574612010939690
23557571 272 17988935443838890796
23559900 14 18199469853206042574
26918003 58 17385723603553737881
2748010 2 18125432270891775817
296302 2 17240486926592116326
34934 24 18339919317159979131
4340502 62 16878517730926938761
4409770 3 16024219993473223406
474 4 17387420249523942908
5104073 3 18338798914178468515
5374978 207 18410289216151239024
537710 114 18409732875973293781
573450 72 18335130973442311777
69090 78 13551194415578109305
7097593 13 17756131307246772426
7364860 26 18056480539267439814
9709674 26 18410299077190948163

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9
1.79
0.84
2.1
0.15
0
-0.01
0.33
-0.96
0.04
0.67
0.03
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.331

> <PUBCHEM_SHAPE_VOLUME>
179.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$