6430180
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    6.2081   -0.4093   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -0.3717   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.1965   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.1552   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    0.5320   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.4076    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    0.6211    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.9532    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652   -0.7608    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.2022   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    0.1515   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.4602    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.6190    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.6050   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.9247   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.3557    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -1.1973    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -1.3250   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -2.1418   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    1.5466   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    0.0222   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -0.2929    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -1.0131    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    1.1986    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    1.1563   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    1.7779    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -1.2553    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.4036   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   -0.6735    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    2.2191   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.1450   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.8658   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.5033    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    1.4227    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -1.6321    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430180

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
474
178
509
373
14
20
139
393
306
7
58
318
520
48
9
396
95
425
184
256
192
5
96
371
218
506
15
364
143
213
563
465
395
55
75
199
10
421
3
109
450
532
333
103
34
433
283
76
202
485
110
326
6
507
57
437
36
152
561
296
26
86
546
291
489
2
72
517
372
350
367
168
150
135
309
455
64
332
203
588
301
336
257
265
160
130
115
43
4
47
535
272
31
65
366
148
501
209
39

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.14
12 0.06
13 0.45
26 0.15
30 0.15
35 0.06
6 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00621DE4000000B2

>  <PUBCHEM_MMFF94_ENERGY>
5.3719

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 14476969960771412099
10366900 7 13695865939574333709
11401426 45 13973965411123496517
11458722 120 18273215291796764457
117890 112 14405187265682422330
12714333 28 12031790257942460475
12815109 37 12031790266637864169
13533116 47 15410621329265940798
14123238 8 15285356211048193632
14123256 10 11241971481708188549
14251718 22 10665230353981932225
14251731 8 18333447638225123151
14251764 18 18201718500186327532
17834072 33 12829212182446477314
17834072 8 18412539903552531348
17834076 25 14333127476910801205
18222031 100 14707204474407105591
19489759 90 14333411146542135522
200 152 8286203846929414039
20724930 69 17561363985127120287
20767249 213 10519979379517300682
23035841 295 13406794424094771209
23218964 4 18342173349755447036
23402539 116 16056874732782197801
23559900 14 17131823318370333242
300161 21 12535353380971855421
347723 3 17632860819513202627
42788 4 18411136939421062216
57583515 80 11527950058093720372
59345606 91 10303815380099953787

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
14.1
1.08
0.9
1.8
0.05
-0.04
-1.42
2.63
-0.05
-0.01
-0.52
-0.07
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.655

>  <PUBCHEM_SHAPE_VOLUME>
166

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
