6437737
 OpenBabel05082101313D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.9074   -0.9797    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -0.5014    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.6165   -0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4339   -1.4584   -0.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1827    0.8568    0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5731   -0.5786    0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5385   -0.6975   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.2799    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.1286   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.6315   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    1.3334    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    0.8004    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.1181    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.2465    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    1.4444   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -2.5008   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.4011    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.7285    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.6346   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.1098   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -1.9921   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -1.3911    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.3557   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.7048   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    1.9361    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.5625    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.8092   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.2397    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.7724    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    0.8815    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437737

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5
6
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.06
12 -0.29
13 0.66
14 0.14
2 -0.57
27 0.15
3 0.14
6 0.28
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00623B6900000002

>  <PUBCHEM_MMFF94_ENERGY>
40.0988

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16298389075924892150
10608611 8 18340205163733382832
10922049 32 17917996070712241390
11132069 177 18342738537344612024
12119455 92 17704348870949354462
12251169 10 18187079572842090240
12382932 28 18341056198855527945
12423570 1 15011230022012293518
124424 183 13839981118891033879
13380535 76 18409168817971187674
13581323 91 18186801378993618208
14943859 89 15410891877349665686
15219456 202 18129947767209271782
15375462 478 18334010609853854028
15536298 74 18340488859593184018
15775835 57 18131631196720594194
16945 1 18187659010657996158
17846911 113 18343581854183867752
17862501 102 18333724741094003162
200 152 18341036485203163037
20510252 161 18271810081650815697
20525323 117 18341894069718014741
20645477 56 17703499004839276392
21501502 16 18267024959712072361
21501925 9 18186521003233051793
23402539 116 18411409648918187135
23463225 33 18187363216745701688
23559900 14 18265893562753830762
2748010 2 18191596237432888727
53655031 270 18260826007876079922
53812653 166 18344143700441470408
57812782 119 17385444323574385901
69090 78 17917706937566300790
7364860 26 18126568925122869278

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.99
1.47
0.97
1.11
0.05
-0.26
0.82
1.95
-0.3
-0.05
0.29
-0.07
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.974

>  <PUBCHEM_SHAPE_VOLUME>
155.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
