187790
  -OEChem-06042102393D

 32 34  0     1  0  0  0  0  0999 V2000
   -2.2984   -0.1845    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.5363   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -2.0705    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -1.9456   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.2844    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    1.3108    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.1271   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.3406    0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.6515    0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.5512    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8623    1.0424   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.2690   -0.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5714    0.1583    0.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1467   -1.0956   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0946    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.6483   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.0294   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -0.9492   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.3798    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.3873    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.2669   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.9391   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.2747   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.4894    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.5182   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.8832   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.2368   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    2.5027    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    2.1497    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -2.8591    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.8369    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    3.4422    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
187790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
11
6
13
10
3
2
8
12
7
4
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.54
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.04
17 0.14
18 0.87
19 0.55
2 -0.68
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0002DD8E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.6583

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.218

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408882906314268229
11405975 8 18338234860555601593
11471102 20 18340483362045334868
11615757 297 18131073722771334699
12403259 226 18408600336279035764
12403259 415 18408323293471308180
12403260 363 18409156719090181490
12500047 106 18117274753617764829
12507557 5 18341045220950417136
12916754 54 18413110558819797243
13583140 156 17459725130044503834
13675066 3 17988915635639411274
14289901 80 18412822495299788713
15196674 1 18411136926530781636
15219456 202 18408322168258266405
16945 1 18270965627035551462
18175812 5 18334575707211724285
18186145 218 18130514063037187968
19930381 70 18195523920706988673
200 152 18131343103747841759
20449540 30 18272373053506341257
20645477 56 18116434744141080741
20645477 70 18272365322100874526
20681677 76 18335696148273363573
21065198 57 18337953389863282349
21524375 3 18341048644102720346
21709351 56 18341325600578598750
221490 88 18410860953565809458
22854114 111 18411981360383203052
22854114 59 18411982489664222409
23402539 116 17168144490260028791
23402655 69 18271523104857791948
23557571 272 17676487216405681445
23559900 14 18267015068640130338
2748010 2 18339931523325373462
2838139 119 15194703754208898336
2871803 45 18334569162214834535
3286 77 18408322172737739918
350125 39 18339084886233785502
4214541 1 18338517439465494465
5104073 3 18410572868496936825
5283173 99 18041825248224087589
6333272 397 18337388361161501128
77779 3 18411419501214435301
9709674 26 18408326600728092395

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.71
2.46
0.76
1.22
0.41
0.05
0.01
-0.23
-0.44
-0.03
0.39
0.05
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.525

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
