6432650
 OpenBabel05082101313D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -4.1117    1.0087    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    1.6397   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.5212    0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1766   -0.7614   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2064   -1.5431    0.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7504   -0.6419    1.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3413    0.3986    0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5106    0.5448    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -1.6545   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.4806    2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.1127    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -2.5845   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.7976   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -0.1815    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.9376   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.7570   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.9053    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.9686   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.3065   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    0.9278    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.8554   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    1.4323   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.4800   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.1006    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -1.2809    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.2926    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.4560    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.7186   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -1.5605   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.4681    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.3215    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.4076   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.5090    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2703   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -3.2063    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.8806   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    1.8109   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    2.6976    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.6168   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -2.7056   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    1.8768    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.7802    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401    0.7441    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.1300   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0028   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.0762    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.8470    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.8436   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 18  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432650

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
23
21
10
18
15
28
30
20
12
5
13
9
14
1
11
27
29
4
16
25
6
17
22
24
3
7
19
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 -0.28
15 0.14
16 -0.28
17 0.14
18 -0.2
19 0.2
2 -0.57
20 0.06
21 0.45
22 -0.18
43 0.4
48 0.18
6 0.14
7 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 7 9 11 rings
6 14 16 17 19 20 21 rings
6 3 4 5 6 8 10 rings
6 5 6 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0062278A00000017

>  <PUBCHEM_MMFF94_ENERGY>
62.2351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.77

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409443691588335340
10863032 1 18202002126957730890
10948715 1 17530961375874522122
11640471 11 16515683333844399594
11725454 13 17749102296792434892
11796584 16 13110971902741392476
11961588 58 17823397376187905605
12173636 292 18129948871285061025
12251169 10 13045946832487944178
12403814 3 18186241740829149765
12553582 1 16845568712673525219
12596599 1 14405180664396946335
12788726 201 16342313354126151691
12824470 246 12895357702699146372
12892183 10 15502375629773673448
13103583 49 9222951542666909333
13224815 77 18343295964033530691
13583140 156 17968103083411743866
13965767 371 14130446677701887597
13994607 96 17170136947490643732
14790565 3 17272312158031513977
15163728 17 18187088308330992252
15209294 21 15647049339733704125
16945 1 18130774630340026899
17349148 13 12973892537122082323
17492 54 18116146851696954245
18186145 218 18273494580719381298
19862831 5 17203331091531631496
200 152 16559038194525460994
20715895 44 17607785232950646205
20775530 9 12461363893486177516
21033648 29 14563076087680562684
21756936 100 16951424289696451508
22182313 1 17630026398611472211
23114952 82 18129107718845812694
23227448 37 18041001790638388293
23402539 116 18334565867858373780
23503958 8 12535627206379606255
23557571 272 18408605893945585211
23559900 14 17917993902165239482
238 59 17774139263041091743
25 1 18202006516720275650
2748010 2 17555987502179858843
2838139 119 17895461579563739356
296302 2 16805319998358401281
3323516 105 17560802173092268658
3472631 163 17531516599640928797
4028521 119 18410572890003408196
4340502 62 15647616632653747373
474 4 18334304175205629412
58260988 393 17095241428516788031
633830 44 17704071815214683089

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.48
2.04
1.86
2.41
0.91
0.08
-4.07
4.04
0.09
0.36
-0.4
-0.7
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
948.795

>  <PUBCHEM_SHAPE_VOLUME>
239.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
