25126268
  -OEChem-04262423403D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.3423   -2.4544    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.7300    2.0647 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.7376    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -1.6959    0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    0.4302   -0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    1.7749    0.8162 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.4950   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4035   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7059    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.3522   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.6540    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    0.6952    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.4495   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.7784    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.3516   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.7479   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.3967   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.2236   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    1.2883   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.2981   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.4551    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -2.3095   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.6036    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    2.1864   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    1.5976    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -2.2103   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    0.1760   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.0692   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -0.2570   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25126268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
6
7
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.18
11 0.63
12 0.13
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 0.37
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 -0.52
4 -0.55
5 -0.63
6 0.91
7 0.36
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 5 7 9 10 11 rings
6 8 12 13 16 17 20 rings
6 9 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
017F657C00000001

> <PUBCHEM_MMFF94_ENERGY>
67.3271

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18335713714605838637
11578080 2 17978187726368100421
11640471 11 18267594498214203057
12236239 1 18410570682780705615
12592029 89 17168131334917606658
13009979 54 18124865760178851994
13583140 156 15792014532118708224
14787075 74 18261396719199817883
15309172 13 17821732723566913570
15375358 24 15285356219453570508
15442244 35 18192992617527510346
16752209 62 18058715919668500653
16945 1 17917999368993858385
17349148 13 18261104180260479114
17492 89 18340205193825119071
18186145 218 18113893866699336950
192875 21 18334287678352614784
19862831 5 18410007753890586279
200 152 18409442609382988911
20300324 65 18130790083168094948
204376 136 17676209099771889142
20691752 17 18265316460672237921
20715895 44 17687169904010109269
20775438 99 16545201102504792375
21267235 1 18411142454491659239
21524375 3 18409169896324308058
22094290 60 17561366179491483087
23402539 116 18272364299872108910
23419403 2 17609232486715812409
23557571 272 17561365084237834382
23559900 14 18268988851405767520
4340502 62 17604161333315006057
4409770 3 15240021564240165509
474 4 18186240636616424902
6034566 193 16302636652937345404
77492 1 18410849941401362535
9709674 26 18412553119515489582
9981440 41 17544469121610536040

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
8.34
2.19
1.19
3.2
0.3
0.28
0.71
-2.33
-0.58
0.64
-0.42
0.11
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.967

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$