10036637
  -OEChem-04242410173D

 30 30  0     0  0  0  0  0  0999 V2000
    1.8245   -1.9824   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8355    0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.9003   -0.5990 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.1257    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.4928   -0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.7407   -0.2171 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2371    0.2440    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.6045    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.0348   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    1.2027    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    1.1685   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    0.8824    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.3968   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.3553   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.8139    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    2.6681   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.3471    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2558    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    2.2020    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.0741   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.4427   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.3605   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.8092   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    0.6508   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -3.5886    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -2.2407    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -3.2970    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    3.4533   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    3.1393   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    2.1017   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10036637

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.27
12 0.08
13 0.13
14 -0.15
15 0.28
16 0.28
19 0.15
2 -0.36
22 0.15
23 0.36
24 0.36
3 -0.52
4 -0.52
5 -0.99
6 0.91
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
6 7 9 10 12 13 14 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>
0099259D00000001

> <PUBCHEM_MMFF94_ENERGY>
64.1335

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18268716017486284982
11206711 2 18342734152251886565
13140716 1 17980474886498989971
13380535 21 18270688566873816537
14614273 12 18407757036445914069
15442244 35 18122340173157992442
16945 1 18340757251777387515
193761 8 18340484443955087267
20511035 2 17913186703409260318
20645476 183 17825388746190673574
20711985 365 18268142051026177603
21501502 16 18340484452660975475
21524375 3 18339366361516451292
2334 1 18341328898944650619
23366157 5 18042127566365998114
23402539 116 18270397329916464284
23419403 2 15098353381913855323
23463225 33 18339638915318678066
23552423 10 18336827472623758794
23559900 14 17913487935884911958
25147074 1 18270957934479923699
2748010 2 18270678645546588519
3312278 4 18340206396721091907
353137 74 18412265068415846988
43471831 8 18409443717796021466
53812653 8 18411135878885776560
57177213 63 18408042931202097094
58051976 378 18412260653347949940
7364860 26 18270120111257728702
74978 22 18121778326937241547
81228 2 17333359607574362442

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.11
2.81
0.8
1.81
0.58
-0.02
-1.92
1.11
0.29
0.06
0.2
-0.05
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.351

> <PUBCHEM_SHAPE_VOLUME>
170.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$