4276
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.5613   -0.9839    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -2.5143   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.8684    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.5874   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.3483    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.2220   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.0111    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.7847   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    1.4801    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1115   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.3558   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    0.1295    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    2.4128   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.3915   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.5071   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    2.5468    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    2.0197    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    1.3983   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -2.7533   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.9361    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -0.1497    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    3.0765   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    2.9936   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.6140   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.0856    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.1387   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
6
7
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.28
11 0.56
12 -0.29
13 0.28
14 -0.3
15 0.15
16 0.15
2 -0.36
21 0.15
25 0.15
26 0.15
3 -0.36
4 -0.14
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 2 5 6 11 rings
6 4 5 6 7 8 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
000010B400000005

>  <PUBCHEM_MMFF94_ENERGY>
43.5413

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.604

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410574019806829148
10608611 8 18334852780311608733
10967382 1 18411418440151628953
10980938 120 18412544327474406041
11471102 20 18411132515947567317
12032990 46 18125723379016433958
12346645 6 18409445916381355461
13380535 21 18338524165194311019
13380535 76 18335980990324872019
13380536 305 18411143532507065542
14251717 144 18412258441708681143
14576447 43 17913473904284375839
15219456 202 18261118512592550955
15375462 6 18408322190123714093
15442244 35 18125443008236377361
15501101 241 18335141955911213733
16945 1 18339079272363324522
17134986 127 18118129288663970156
17990270 104 18265895757149478475
193761 8 18267020742302562138
20201158 50 18335985260023829475
20559304 39 18343018861212123705
20645477 70 18409722946757822975
20671657 1 18343302586804438392
20708731 107 18411421687284132772
20871998 22 17984425126724608687
21501502 16 18339637953430847255
21501925 9 18339912723984435275
21524375 3 18190175870294799064
221490 88 18408891728557058307
2255824 54 18410294683507664375
22959321 4 18410855434959848699
2334 1 18267301130425401298
23530152 11 18267868456908435734
23552423 10 18339080393566183533
2748010 2 18266186208539363234
3071541 158 18190741929809668212
3071541 250 18269848510083446358
3071541 37 18336269023722152213
33824 294 18409445925467084379
449060 62 18340492252617263385
458136 41 18265915685755709265
4990 188 17774455978288198437
528862 383 18408036325225962808
5493415 88 18194675969423239315
58051976 378 18339643455204884405
581208 293 18411974789151883433
7364860 26 18413671296764684828
81228 2 17116349568503660056
81539 233 18187925135532542589

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.78
2.59
0.68
6.78
0.42
-0.02
-0.69
-0.42
-2.88
-0.25
-0.02
-0.12
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.593

>  <PUBCHEM_SHAPE_VOLUME>
151.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
