5317247
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    1.7671    0.3084    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -1.6113   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -1.6700   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -0.5114    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -1.5669   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.8270   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.6214    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.1976    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.9614   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    2.9364   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    1.3250    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.8355   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.2904   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    1.0455    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.7041   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -2.6233   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -0.6695   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -0.5087    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.1577   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.9396    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.8987    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.2884    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.5064   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    3.1358   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    3.7593    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.9438   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.3045    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.6783    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.9238    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.2588   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.2767    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.8231    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    1.0385    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    0.0751    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  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  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5317247

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
321
490
517
28
33
18
90
479
290
315
363
453
70
53
281
165
431
95
14
232
83
26
230
35
377
210
47
20
10
100
433
280
334
390
300
119
248
449
246
341
271
19
157
421
400
130
11
48
353
152
510
56
93
99
365
4
120
29
78
44
462
21
2
553
12
439
288
7
316
45
32
64
314
79
22
473
3
54
17
356
320
183
8
197
342
6
343
312
9
265
258
16
443
229
452
13
346

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.14
12 0.71
13 0.28
19 0.15
2 -0.57
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

>  <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>
0051227F000001EA

>  <PUBCHEM_MMFF94_ENERGY>
39.7013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18271523203525975624
13380535 76 18411697707963711262
14614273 12 18341895211936767796
15775835 57 17902806166897161077
16945 1 18058721537237751865
17846911 113 18341046414750936609
19973954 147 18341898450284034894
20201158 50 18271805777977156851
21501502 16 18342177743686436390
22802520 49 18271262533407880654
23402539 116 18267855262769045447
23557571 272 18057900210325616862
23559900 14 17839746959680749646
2748010 2 18340211803784068445
305870 269 18041551430382832874
353137 74 18410569565957248785
5084963 1 18270402663722286187
81228 2 18337967790677525657

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.09
2.86
1
4.2
0.84
0.23
1.13
-0.18
-1.01
-0.03
-0.09
-0.12
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.916

>  <PUBCHEM_SHAPE_VOLUME>
170.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
