5280445
  -OEChem-06042102443D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.2476    0.6707   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.7292    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.9245    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.9868   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.1826    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.1621   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.5858    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    0.6095   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.5085    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.3294   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -1.8398    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -1.7204    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.5884    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.8125   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.8539    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    1.8143   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.6165   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.3423   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.0230    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.1731   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.0095   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.6391    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.7469   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    1.6535    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    0.6166   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -2.2689   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.9687   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.4983    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.8036   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.1272    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.6393   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280445

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 18 19 20 21 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
162

> <PUBCHEM_CONFORMER_ID>
005092BD00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9346

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338220631946148362
10411042 1 17904486551842160651
10498660 4 18335696096813156637
10608611 8 18413387661625185128
10646746 165 18409166601983931430
11405975 8 18339923710320751066
11595378 159 17313656071225698436
12107183 9 17901094227556776866
12173636 292 18336543829078635781
12236239 1 17313103068727426734
12390115 104 18269851834699772553
12403259 415 18272930548756273160
12500047 106 18410854352258877006
12507560 40 18341612650749926244
12596602 18 16226058820067470680
13140716 1 17974016347161718235
13544592 145 18269002998748492134
14790565 3 17980769238194816601
15042514 8 18191311683514006523
15196674 1 18410856542470469902
15375358 24 18342739611250122414
15961568 22 18042124435382929948
17844677 252 18410863187070122744
18186145 218 18200882772549100160
200 152 17203330009316151082
20510252 161 18413672413735737553
20645477 56 18408606941764507773
20645477 70 17346045480878436734
21033648 29 18271515455484303296
21065198 57 18411136957128497514
21236236 1 18412545410259708743
21267235 1 18336837479813279235
21279426 13 18268433421533848014
21421861 104 17605544454481744546
23227448 37 18340766034874809709
23402539 116 18411694387500220214
23402655 69 18202281360298908980
23557571 272 18341339963086334372
23559900 14 18199467671631752798
245318 6 16449267575173549788
283562 15 18409728470297067627
3004659 81 18262525776461660358
335352 9 18266458698850835406
350125 39 18409736175209888081
3545911 37 18413110563204298804
4028521 119 18341048532212037453
4214541 1 18410856551292578020
474 4 16879078636249294636
495365 180 17632282476792585922
5104073 3 18408886204790909266
633830 44 18198897024848699269
69090 78 18343018904135721727
77779 3 18412263926155006356
9709674 26 18342182167424000502

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.3
2.56
0.69
7.23
0.13
0
3.79
-0.35
-2.36
0.14
0.24
0.02
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.446

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
