6435903
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    3.7533   -0.5799   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.9500    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.6144   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.0167   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.1798   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -0.5162   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.7479    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -1.2148   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3038    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.9224   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.1999    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.3963    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -0.0948    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.9882   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.7080   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    1.3306    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.3890   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    1.3773   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.0892   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    1.5107   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.8358   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.8859   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.8433    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.4203    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -0.9710    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.2982   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    1.7302   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    1.6951    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.1649   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.1569    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -0.3556    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    0.9725    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -0.6568    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -2.5081   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -2.3724    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -2.1549   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435903

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
346
44
30
493
12
268
491
139
10
75
368
19
62
145
160
5
49
46
76
440
86
4
28
258
214
384
345
175
150
359
71
232
136
8
135
32
60
105
339
107
34
489
400
14
9
351
121
462
376
389
153
292
93
203
194
57
21
275
7
69
59
304
114
90
443
367
378
500
16
31
488
431
11
3
515
64
342
465
2
141
383
148
363
193
6
466
256
422
234
369
212
352
168
434
267
350
406
337
149
300
166
307
375
215
471
78
316
213
181
312
385
151
395

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.14
14 0.28
2 -0.57
29 0.15
30 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062343F0000002C

>  <PUBCHEM_MMFF94_ENERGY>
6.7586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 17917440791021836246
11543360 7 11891323271122861945
12596599 1 18337101384453549691
12616999 72 15936411135062838306
12892183 10 18057607779430263065
13533116 47 17987792059632032095
14123255 352 9294989285877976702
14251710 61 18334575720196950166
14251732 17 16127543562098152545
14251764 30 17895208687626324411
14251764 38 12894809003405671915
14252887 29 18410567418610893752
14366163 111 8574446296434849807
14957384 54 13973670772172257170
15276787 5 17346599698667154077
15527383 91 17346598561044120210
1813 80 16950565523474859685
19766037 51 17385442137393775913
19782 4 12535631561492287729
20645477 70 18195500744925582300
20767249 442 13901914435419317993
20767249 462 10807928306198400546
212916 134 15052015645788400623
23016692 55 15719679853030060347
23382010 3 8430321212495920413
23557571 272 16010402774233012300
328317 168 9079110046881359579
351380 180 14117524216324825491
5352402 22 18333734654052517571
548570 60 12247683772708658723

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.55
1.9
1.51
4.73
0.02
0.15
-3.73
-4.13
-1.69
0.21
0.74
0
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.411

>  <PUBCHEM_SHAPE_VOLUME>
174.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
