7633
  -OEChem-09042106173D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.6002   -0.0152    0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.4590   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.0682   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    0.7470   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.4787    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.3315    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    1.2482   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    0.1493    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -1.1716    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.1732    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.2259    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.4763   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.8684   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.4564   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -2.2601    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.6074   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.0828   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.3474    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    1.3481    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    3.1772    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    2.1689    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    2.6189    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    1.1977   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.5072   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.2231   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -1.9723    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    2.2080    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -2.5077   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    1.6626   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -0.6936   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -1.9893    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.3475    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -3.2282    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7633

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 0.06
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
5 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 8 9 10 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00001DD100000001

> <PUBCHEM_MMFF94_ENERGY>
40.0075

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852157710177144
10616163 171 18341616992635224222
10618630 7 18336551637155457027
121448 382 17458061603380106418
12173636 292 18267866090645446557
12500047 106 18188202083502953685
12932764 1 17676767557231522120
13296908 3 18413388730961213546
13705890 14 18413390930448640784
14144814 61 18271524195985161416
14965852 173 18412264995575658288
15309172 13 15841835555340248284
15375462 189 17988085615813526802
17834074 16 18412829075253151926
18186145 218 18261396585971032600
19422 9 18410862049040595036
200 152 18059283336113609773
20442098 301 18273491290932928366
20645477 56 18187079512454657005
20645477 70 18131063793208003286
20871999 31 18260820501970632237
21524375 3 17340408125659661161
221490 88 18411144649604939226
23402539 116 17458340819789516284
23402655 69 18335422318802722060
23557571 272 18408609166473281748
23559900 14 18339074875203277330
25610 137 18339083820871029560
2871803 45 18261949747277716211
3248919 1 18270106925365095824
3312278 4 18342177735043728456
4921388 177 17749112196771335907
5104073 3 18412261723316747888
58051976 100 18410016511371061700
58051976 378 18341610460358803420
6049 1 18202274840290920008
633830 44 15647343979186025596
74978 22 18338511933090749704
8809292 202 18408889533411895906
93112 12 18410853222751114884
9709674 26 18271808956327179542

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.72
2.2
1
4.89
0.33
0.14
1.37
0.68
-1.89
-0.29
-0.74
-0.07
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.987

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$