57429407
 OpenBabel05082101323D

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.5693   -0.8367   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    0.1945   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.1677    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -0.2859    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.4906   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.7107   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.8378    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.5090    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -1.5021    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    1.5839    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.8254    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.8309    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.0256    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.0777   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627   -0.0084    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -1.3743    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    0.1595    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.2201   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.1937   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -1.5832   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.9135   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    2.2702    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    2.1255   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.8875   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.3041    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    2.2856    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.1373   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.1741    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.8687    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.5375    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    1.8654    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.3241   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
57429407

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
18
12
20
16
22
13
5
9
10
15
14
6
19
11
17
7
3
4
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 0.06
14 0.45
2 0.14
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.14
32 0.06
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 2 4 5 6 hydrophobe
6 3 7 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
036C4D9F00000012

>  <PUBCHEM_MMFF94_ENERGY>
47.3973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17988918955301257495
10608611 8 18339640165302101064
10922049 32 18334583450995879219
11132069 177 18340195384187542176
11543360 7 16486684887293478336
12032990 46 18337115647670024608
12186901 62 17385444327700600207
12932764 1 18059846269045430361
13380535 76 18336540594504460194
13705890 14 16702017612706595316
14144814 61 18334570248202990872
14289901 80 14779540192835849064
14325111 11 18410290341306199712
14911166 2 18410011039862301406
14993402 34 18040992964227374180
15375358 24 18270960254363747656
15775835 57 18343862217259849265
16945 1 18336537296058877403
17834072 14 10231759959162633450
18186145 218 18272369788935368856
19026448 5 16702304589267549168
19422 9 17560801077912485837
200 152 16917352537132632486
20645476 183 17458349688580776730
20645477 56 18263923409594345696
20645477 70 17775011193690834742
21501502 16 18045207263690330465
231179 274 17458332027142128956
23402539 116 18272928302467180788
23402655 69 18272650121297999340
23493267 7 17530682087173484305
23557571 272 16877946010370645919
23559900 14 18341054103808084716
25 1 18335419015350210131
2748010 2 18048595116423253010
4990 188 18202284688666415990
633830 44 18410291410758337860
6430166 295 18335135376068749952
69090 78 18131066082109067078
81228 2 17615401893271783019

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.44
1.68
0.94
3.14
0.04
0.12
-0.76
1.24
0.01
-0.11
-0.57
0.09
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.904

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
