548370
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3510    1.1882   -0.8910 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.3705   -0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.6312    0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.3960    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.7789    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.9144   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.0045   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    1.3165   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.9916    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.4529    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.6154   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.5594    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.2966    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.1993   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.7062    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.0182    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.8269   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.7149    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.8229   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.1220   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    1.4605    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826    0.5515   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    2.2561   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.6570    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -2.0845    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.0142   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -1.0341   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    0.8860    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.5824    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.5037    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
548370

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
209
387
282
138
320
2
489
40
5
313
135
185
443
472
490
126
16
31
93
242
227
4
149
331
42
21
368
495
56
14
188
225
404
328
119
161
11
233
25
280
142
446
332
99
260
82
412
285
10
394
141
333
400
399
310
49
18
55
442
410
321
461
440
9
448
17
291
127
38
483
356
511
144
62
306
30
39
115
129
193
51
34
388
246
102

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.66
11 0.23
12 0.23
2 -0.43
3 -0.57
7 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00085E12000000D1

>  <PUBCHEM_MMFF94_ENERGY>
14.9287

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 9295286148930932222
12932764 1 16056591041518037851
13675066 3 15647330797440952679
14123255 352 18187358796992590253
14123255 52 18337387266382625508
14123260 362 18131078095422887409
14251710 61 10087648117330693604
14252887 29 13262670423057097888
15239191 94 9223224161220646733
15775835 57 18334858342235916412
18186145 218 18261673666711084727
18915474 69 11455878183194789012
20112054 13 16588017966669420685
20211469 26 8718532922962161625
20621476 21 14619934072132377741
20645477 56 18041000601006339023
20645477 70 17845942827307918766
20711983 171 18341892991654765294
20871999 31 17703781561709876543
22485316 2 9439400233200290518
23402539 116 17203614778975876448
23402655 69 18273496780201676596
23500284 214 18260554407034464057
23557571 272 18130233743417236287
42 15 8502660307084891310
449060 62 18410573968372528152

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
9.16
1.61
0.96
4.48
0.31
-0.02
5.3
-0.46
-0.31
-0.06
-0.43
0.07
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.394

>  <PUBCHEM_SHAPE_VOLUME>
156.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
