10253
  -OEChem-06042102343D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.0025    2.2181    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.6407    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.0755    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0659    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -0.1456   -0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0294   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.5815   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.8641    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.3540   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.2586   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    0.3154    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -1.9025   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.0679    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.2965    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.0407   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.9854   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.3506   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -0.1165   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.9534    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.9800   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -1.4954    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    2.6285    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.4245    1.6967 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  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
4
15
11
1
20
13
22
9
7
17
10
19
14
16
21
12
5
8
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.15
16 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.65
4 -0.57
5 -0.73
6 0.09
7 0.54
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000280D00000003

> <PUBCHEM_MMFF94_ENERGY>
32.3002

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411705417139759817
10465860 250 18343015593058490128
11132069 177 18272379654643929367
124424 183 18410571807951295831
13296908 3 17774730783396592918
14144814 61 18410014320911405762
15375462 189 18259984877175386202
15669948 3 18412267271739604798
16945 1 18342185449042193407
17804303 29 18342179989806496161
18186145 218 13334739041859200556
20201158 50 18130794464161435031
20279233 1 17703796915743140886
20510252 161 18201723894734031169
20871998 184 18201721755966859863
21061003 4 17060340746769067097
21501502 16 18269281333871974445
22485316 2 18333726923026975586
232386 152 18410861000836622478
23402539 116 18343575240482708933
23463225 33 18334013865360163902
23552423 10 18045788050727256869
23559900 14 18200599082081486542
23598291 2 17968394372177917596
2748010 2 18125157384431723117
573450 72 18261665991899672746
58051976 100 18040719143040601677
5902787 121 18341613779856781258
7364860 26 18054508272888969560
77492 1 17894918412271406574
9709674 26 18411707577630252838

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.19
1.7
0.78
5.73
0.28
-0.04
-1.59
0.55
-1.37
0.16
0.41
-0.05
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.912

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
