8975
  -OEChem-05052407453D

 32 34  0     1  0  0  0  0  0999 V2000
   -3.6319    2.5290   -0.5870 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.4214   -0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.1615    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.3151   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -2.3655   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4025   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -2.1809    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.2776   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.3252   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.9832    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    0.9539    0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2002    0.3945   -0.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2719    1.1354    0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4979   -0.0822   -0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192   -1.2897    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.0348   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.7403    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.0818    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.9046    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    1.3251   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    0.2358    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.1832   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.2285    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.1370   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -1.6158    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -1.0752    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.8077    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    2.3759   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -2.3421    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -2.5437   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -2.9022    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.8292    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  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
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
12
11
2
4
9
15
5
1
13
7
16
6
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.9
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.56
20 0.81
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0000230F00000003

> <PUBCHEM_MMFF94_ENERGY>
45.3965

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187638124654529317
10608611 8 18411979204003925168
10646746 165 18409164398386244212
1100329 8 16611669286084254736
11405975 8 18340488876503826689
11578080 2 14044906876484795314
12403259 226 18412541046208913241
12403259 415 18410292506154359165
12403260 363 18411689985396235335
12507560 40 18411695513293289400
13134695 92 17489012774398522992
13464514 151 17981605966400447053
13675066 3 18272360958698873122
14866123 147 16830664544939059738
15196674 1 18410011039498271873
15219456 202 18342737446475679364
15442244 35 18410012105088089152
16945 1 18124021584029222619
17492 89 18409449214937980850
17804303 29 18408889507779203086
18186145 218 18272661125003899724
19049666 15 18412823611943799960
19591789 44 18409729556169633715
200 152 17561357383852102687
20510252 161 18411139181879398129
20645477 70 17988652912759116054
21065199 12 18410853295691524104
21501502 16 18269832172091266254
23559900 14 18341891841057230006
3004659 81 18043257839009010374
3286 77 18413386553122735319
335352 9 18193838145715377829
350125 39 18336834108711968035
4214541 1 18408604742746520476
495365 180 17632280294796179824
5104073 3 18410293614049940715
69090 78 18201435934562652591
7364860 26 18122903136197191311
77779 3 18408605868075457252
81228 2 18044368568362726491
9709674 26 18337113457516908466

> <PUBCHEM_SHAPE_MULTIPOLES>
355.93
8.34
2.55
0.83
0.31
0.2
-0.09
-0.9
0.38
-0.02
-0.09
-0.32
0.17
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.422

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$