3435
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.5175   -0.2521    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.2819    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.6327    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.4930    0.1372 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5441    2.0133    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.5430   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.5527    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.8159    0.1709 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.5911   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    1.1472   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.5518    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.8037   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -0.6075   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.9248   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.1576   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -1.5078   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    1.6081   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    2.5624   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    1.6718    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    1.2813   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.5120   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -2.9220   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -2.1211   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  3  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3435

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.28
11 0.78
12 0.05
13 0.47
14 -0.15
15 0.22
16 -0.15
2 -0.28
21 0.06
22 0.15
23 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.3
7 -0.51
8 0.96
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 acceptor
5 1 6 9 10 11 rings
5 2 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000D6B00000006

>  <PUBCHEM_MMFF94_ENERGY>
40.7644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261388919665555453
10608611 8 18409448042448020413
11132069 177 18040437681054229373
11471102 20 18271806787742929334
11615757 297 17561085821295862473
13081056 2 18411702066933471717
13214271 11 18409165536858519943
14415576 193 18411421700353683652
15196674 1 18410575054983605127
15219456 202 18410577262338345423
15375358 24 18408323272297048019
17834072 33 18130782378460931335
18186145 218 18271537398419210578
200 152 17846212242147804247
20279233 1 18335708225784761883
20528008 55 18408885110001580823
20645477 56 18260268512900558469
20645477 70 18059295344621110814
22854114 59 18411983563363776769
23402539 116 18113611309137477918
23402655 69 18131068203706710788
23557571 272 17822008675115624245
23559900 14 18267582416566313578
3545911 37 18409733949725439997
4214541 1 18409167675715225345
449060 50 18411140229687686485
5104073 3 18335143038380019163
69090 78 18410009906307797055
7364860 26 18269275673400717838
77779 3 18412265000018221135
9709674 26 18410580552589684583

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.98
9.94
1.79
0.67
0.78
0.02
0.02
3.45
-0.46
-0.67
-0.01
0.14
-0.05
0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.725

>  <PUBCHEM_SHAPE_VOLUME>
159.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
