6148082
  -OEChem-09042106063D

 42 43  0     1  0  0  0  0  0999 V2000
    1.9909    0.3807   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.6587    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -0.5163    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    2.2128    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -1.8043   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.8370   -1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.2164   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    1.8385    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598    0.3557   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -0.0164    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2990    1.0851   -0.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4524   -1.1511    0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8305    1.5121   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0381   -0.5857    0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6342    2.4953   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.3318    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.6131   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.7149    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.2737   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.3756    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.6550   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.3018   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.6106    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    0.8868    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.3958    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.7354   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.9151    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.9970    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.1036    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.0504   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    3.4122   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    0.2375    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.5362    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.2107   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.0136   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.5102    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.4924   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.0826    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.3300   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -0.8236   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    1.1829    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213    2.0596    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6148082

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
411
575
177
341
202
625
571
544
25
217
66
236
233
193
347
189
162
1
580
594
453
396
43
622
354
523
199
441
32
79
115
275
120
17
122
72
221
624
449
34
343
372
60
134
47
367
14
552
318
144
513
439
102
274
24
11
75
39
35
614
178
327
12
288
290
97
431
113
184
393
371
595
542
176
310
105
61
180
8
42
207
434
22
316
218
2
3
33
425
55
222
54
96
225
201
153
78
9
44
6
83
167
95
276
405
608
84
71
244
389
386
365
29
151

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.03
22 -0.18
23 -0.14
24 0.71
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.68
40 0.15
41 0.15
42 0.5
5 -0.68
6 -0.68
7 -0.53
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 24 anion
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005DCFF200000005

> <PUBCHEM_MMFF94_ENERGY>
75.71

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17240478070391184364
11045977 3 17386011684870579915
12236239 1 18343015618496218298
12403259 118 18338233877208732627
12516196 113 11818999582412581655
12633257 1 16878500262424695729
13167372 99 18339643335235827185
14464042 87 18272092673577824033
15238133 3 17895199921803249076
15295992 7 17749114438580506929
15348495 7 17240775016451706505
17134984 74 11599711858241070389
17810953 82 18335706065332075900
18335252 114 18340760464935573733
20157964 124 18411138022143334451
20715895 44 18272091548485841353
21033648 29 16443333283363192197
21298829 104 18411699932556960264
21304253 335 18412826914647459132
22122407 14 18261968400763957369
23559900 14 18058181548164600239
23598288 3 17985820664752563398
2838139 119 18410284801363007309
3004659 81 17703509892107014062
3472631 163 17846215621997253808
397830 11 17677066745238664737
474 4 18334859437093984907
5104073 3 17969212503328748170
57724786 102 17677336146603922476
8272917 22 18336828602242790962

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
14.45
2.42
1.32
17.48
1.21
0.29
7.34
-3.76
-1.8
0.97
0.05
-0.15
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.172

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$