445858
  -OEChem-06042102423D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.5939    1.6627   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.6823    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    1.4715    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.7869   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.6897   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.5008   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.4940   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -1.8663    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.6759   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -1.8595    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.6971   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.3919    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.4872    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.2496    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.4256   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -2.7982    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.7831    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.6750   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    1.3900    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    2.8147    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.9520    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    3.3694    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -1.5819    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    1.4326    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445858

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.71
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
24 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006CDA200000001

> <PUBCHEM_MMFF94_ENERGY>
46.3465

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412823599328040072
12346645 44 18337108973523098107
12390115 104 18199768967682159065
13024252 1 12035439545883738895
13081056 2 18341896311743645228
13897977 58 18262523705284662012
14123255 52 18122627150199299433
14144814 61 18187077352217469050
14325111 11 18409446977565097822
15042514 8 18264212589674281395
15219456 202 18201164239057585566
16945 1 18336277815989783415
1741750 31 18341331085061996312
17834072 32 18337672997071267341
18186145 218 18339362938169034188
20300324 65 18272645770944131735
20510252 161 18413672409182378801
20645477 56 18337961094828935133
20645477 70 17131846339516638774
21501502 16 18265326218626969971
21524375 3 18338793395229771391
22182937 141 18271815562198143841
2306618 200 18202009832308252731
23402539 116 18340479054341083703
23557571 272 18272101504156762732
23559900 14 18199748060366729406
2748010 2 18191314767104904503
3071541 12 17835805196823786551
4214541 1 18410011027225332180
5104073 3 18408321064989586546
6333449 129 18409728439488088629
69090 78 18271522082534542070
77779 3 18409450302159941750
9709674 26 18412549808027307878

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
7.7
2.11
0.66
7.99
0.63
0.01
2.21
0.26
-1.81
0.32
-0.14
0.07
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.847

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
