7010575
  -OEChem-12282219033D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.1466    0.9277    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -2.0248    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    1.5557    0.3676 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0462   -0.1107   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -1.2552   -0.4737 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.2336   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -0.3552   -0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9661    1.0325   -0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4402   -0.9790    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    1.6855   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -0.6168    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.3739   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.2929   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.7100   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -2.2088   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.9314   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.3220    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    1.7303   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.1613   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    2.7073   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.5951   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.6827    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -0.6769    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.6216   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
15
19
10
17
5
14
9
13
11
2
3
8
16
12
18
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
11 0.19
12 0.91
15 0.45
16 0.45
17 0.45
2 -0.57
21 0.37
22 0.4
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006AF90F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5501

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18341610460226928012
12932764 1 18334577923567797082
14144814 61 18333725832263557546
14325111 11 18408600349037207166
14390081 3 18411414042400510444
14445660 50 7925635539613191670
15775835 57 18334574594694063476
18186145 218 18272935998906013848
19973954 147 18194686088688123792
20281407 28 9223235173722359710
20653085 51 18202008711163480418
20828058 34 18341892961263095909
21028194 46 18411420617847799638
21524375 3 18336260128992523167
305870 269 18114741512654487074
3248919 1 17632292333236095366
93112 12 18131914853878236678

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
6.19
1.72
0.88
3.96
0.13
-0.14
-2.44
1.03
-0.89
-0.14
-0.3
-0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.538

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$