29971343
  -OEChem-05122403353D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.6274    0.1238   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -0.3760    1.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -0.4915    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    2.6960   -1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.9678   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.5898   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    1.4218    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.2585   -0.6341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    2.0394    0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.4322    0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.0540   -0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8885   -1.2458    0.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2632   -0.8102    0.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9595    0.3526   -0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0114    1.7431   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1735   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -1.9996   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.2336   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    0.7550    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.2893    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -1.8721   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -2.2696    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.6289   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.3253   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    1.8562    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.9669    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.7422    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688   -0.1936    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.5737   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -4.0387   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -3.5048   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    3.3277    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.5254    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.1684    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29971343

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
01C9538F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.7385

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187653560439638035
10608611 8 18336825303844421021
10967382 1 18412822491020652076
10980938 120 18413389834646710246
11471102 22 18335709372398449338
11640471 11 17274559645344176907
12077114 3 18334003995483054645
12236239 1 17275108344596278347
12403259 226 18196929092007652464
12633257 1 18260557765624991611
13140716 1 18122909999237834818
13294875 104 17174592988834407993
13464514 151 18264765450548278212
13583140 156 17170363416853005152
14026960 21 18264491852583695445
14223421 5 18409174311513654723
14648413 74 18338231536213880527
14790565 3 18410860992954153956
15219456 202 18408604729882834495
15309172 13 18340769350642445814
15653759 3 17894910766971241353
15775835 57 17987804140873492273
16945 1 18411696603867121935
18186145 218 18059862791742452470
18219364 16 18411698807037339733
19049666 15 18189619341417426147
200 152 18059284466017179759
21524375 3 18129660949288346934
22802520 49 18263646178002839565
23402539 116 18187356692817271887
23493267 7 18040714758211295312
23557571 272 17968099767723689331
23559900 14 18049716322648902346
25 1 18338229367123546788
2748010 2 18340206289325693766
350125 39 17981327012537903506
6049 1 18263939764766161207
7364860 26 18342177704884252182
77492 1 17275103933559435407
9709674 26 18410009893074553839

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.7
2.71
1.01
0.8
0.08
-0.19
-2.02
-1.13
0.46
0.56
-0.8
0.03
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.306

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$