6432005
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.8208   -0.4150    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.0719   -0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5143   -0.0158    0.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9029    0.4245   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.8077    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.6985   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -1.5225    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.3097    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.2528    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.3964    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -0.3448   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.6847   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    1.0907    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    1.7485    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -0.3164   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    2.8770    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.3620    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -2.8910    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.5118    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.3697   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.7689   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -2.0211    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -1.9976   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.1840    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.3422    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -0.5497    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.4826   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -1.1613   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -1.6466   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -2.7390   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.3145    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    1.7576   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.9194    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.3084   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.1858    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.4080   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.0917   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    0.1072   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    3.3146   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    3.1231    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    3.3752    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.2517    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
13 0.14
16 0.14
2 0.14
4 -0.28
42 0.4
6 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 4 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062250500000003

>  <PUBCHEM_MMFF94_ENERGY>
40.6712

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408603656230967261
10608611 8 18413107251589640128
10922523 26 18202568345755687718
10967382 1 18336828718169464857
11132069 177 18342738511685649665
11715629 250 18343578568845044496
12186901 62 18338814320146888093
12382932 28 18408608075852080483
12491281 212 18261966141035535752
13024252 1 17894344510373140807
13140716 1 18336830913056022001
13221675 6 18410012130441252491
13380535 21 18265907860214500083
13538477 17 18040721393603516394
13581323 91 18409448081202855428
13764800 53 18041574618721223659
14144814 61 18334858316049335840
14614273 12 18114451276118397229
14787075 74 17896892151961231987
15219456 202 17989213624765362222
15309172 13 18341900662571942003
15375462 478 18334576875675093103
15442244 35 18119525436471051202
15536298 74 18340485543741385418
15775835 57 18340772546303745137
16945 1 18408890607322303899
18186145 218 18410295800362594236
19868273 325 18269831085358882885
20510252 161 18412831304051210449
20511035 2 17693069900077585315
20525323 117 18410848901766049790
20645476 183 17604728775050253926
20645477 56 17988920093920907696
20871998 184 18272092725127324719
21486144 27 16845286189555749130
21501502 16 18192713337025783075
21524375 3 18267582395091184697
22802520 49 18270697393253123438
23236772 104 18261109681949866803
2334 1 18049162464571118657
23402539 116 18340756143749879590
23463225 33 18114458972778925746
23557571 272 18049454935133579582
23559900 14 18342462526215174564
2748010 2 18121779692947792849
43471831 8 18261110729801126443
474 4 17025448948486026348
5104073 3 18408604777048399904
53655031 270 18334011679458992291
69090 78 18060134345044100647
7097593 13 17680694935382966634
7364860 26 18195244404092654202
77492 1 17675930901775740396
81228 2 18410579512838015569
9709674 26 18412832395226247446

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.07
2.32
1.02
2.5
1
-0.27
0.98
0.28
-0.99
0.06
0.34
-0.41
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.018

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
