6862
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5817    0.4705    1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.2940   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.2917   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    0.0153   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.7824    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.1043   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.3010   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    1.6104   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -2.1011    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.5060    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -2.3572    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.8666   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    0.8104    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.5844   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7655    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.7196   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.5748   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    2.4672   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -2.9422    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -1.3160    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -3.3823    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    2.8911   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    1.0106    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.1313    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6862

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
4 -0.14
6 0.2
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
6 3 4 5 7 9 11 rings
6 3 5 8 10 12 13 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001ACE00000003

>  <PUBCHEM_MMFF94_ENERGY>
42.8761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18271242832677769304
108231 29 18200877395572169513
10967382 1 18338517443628424085
11132069 177 18341890822443222625
11543360 7 15697703891880789693
13140716 1 18122063375574539339
13380535 21 18339654325761458787
13380535 76 18409727339934522555
13538477 17 18041838544857149450
14144814 61 18407757040856685456
14325111 11 18410575071894396988
14614273 12 18260822653717858885
14897335 6 18339072705564063815
15309172 13 18409737248455534817
15536298 74 18270962323894568454
15669948 3 18265051512760966686
15775835 57 18409172082098580417
16945 1 18410292557514475695
17846911 113 18412256246711419641
1813 80 16951396617396528858
18186145 218 17988931050192731600
193761 8 17834114139271009789
20510252 161 18270967975881411904
20645476 183 17677626409020176430
20645477 56 18339645641654422176
20871998 184 18199192978039092095
21501502 16 18266456503969332075
21524375 3 18409726231722164427
2334 1 17689998255410211585
23402539 116 18270105942002273119
23402655 69 18269260280738887933
23463225 33 18260823753118456778
23552423 10 18120936101536799791
23559900 14 18272657861947294836
2748010 2 18265621983181050327
305870 269 18262234404751015395
3071541 236 18260823851634062627
43471831 8 18335135371557959747
528886 8 18410570695459716627
53812653 166 18343297059107753601
54173680 148 18120658186639987475
5706482 22 18410845564745278971
6333449 129 18412543236520953837
69090 78 17918269887271769887
7364860 26 18054508010779731510
77492 1 17603862347202851492
81228 2 17979628258256247363

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.61
2.18
0.74
2.65
0.9
-0.03
-2.34
-0.01
-0.82
-0.01
0.47
-0.06
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.078

>  <PUBCHEM_SHAPE_VOLUME>
150.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
