2812580
  -OEChem-05181316063D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.0216    1.6923   -0.3672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.2103   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -0.9855    0.7782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.5987    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.1087    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.3872    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.3166   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.5728    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.8276   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.8151    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.4241    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.5694    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -0.6488   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.3448   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    0.7357   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.6804    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.6173    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    1.9187    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.5417   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.3490   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    2.4990   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    1.4430    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.6872    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.5926    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -2.5020    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.0832    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -1.1371   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.4225   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2812580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
42
15
35
25
12
17
37
43
3
27
39
7
22
13
26
4
14
31
29
19
44
23
33
20
36
5
34
32
40
28
18
11
24
6
21
41
30
10
16
8
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.57
23 0.37
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.41
4 -0.52
5 0.05
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 donor
4 5 6 7 8 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002AEAA400000002

> <PUBCHEM_MMFF94_ENERGY>
42.3428

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334853905693026733
10498660 4 18409446968695958613
10608611 8 18412544318768374928
10646746 165 18407761443393167204
11046707 91 10303820877552610642
11132069 177 18113621170746250141
11543360 7 17275094046797680909
122479 349 18334015029375279570
12251169 10 12829495856620458562
12596602 18 15285367227355101628
12616999 72 16558746780572493158
12892183 10 12757142485396457406
13081056 2 18341054098631980480
13214271 11 18410291453982219879
15196674 1 18409447007403223480
15375358 24 18413107255889570429
15775835 57 18114180821969570256
17834072 32 18336548308519067708
17834072 33 17989479732723705581
17959699 21 18340485561026840657
18186145 218 18202013113758322378
19422 9 10952050082453609578
200 152 16917351428471926947
20281407 28 9079125470509748714
20645477 56 18335425634464428127
20645477 70 17703235009472456790
20871999 31 17917699245659844519
212847 35 18261110751671120808
21652331 79 18335419066979787305
23227448 37 18269271429582301685
23402539 116 18411973685260872982
23402655 69 18130788953781652068
23557571 272 18341341092557595343
23559900 14 18270679753923016158
3060560 45 17489588957256667428
328317 168 18335415772897854117
3472631 163 18407759231506498981
351380 180 18411978074944257208
3545911 37 18409452474732866109
4028521 119 18412263938860677073
474 4 17749113304740925380
5104073 3 18260268508415512579
548570 60 18408601474424354588
633830 44 18334009523586032238
7364860 26 18192427468218972610

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
10.09
1.84
0.84
0.71
0.18
-0.11
5.45
-1.01
-0.56
0.05
0.44
-0.09
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.82

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$