12924821
  -OEChem-04262418503D

 32 33  0     1  0  0  0  0  0999 V2000
    1.2086   -2.6146    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.9375   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.0434    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.6265    0.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664    2.3910   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.1159    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    2.0432   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -0.3405    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5625   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.7067    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.0852   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1696    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.2737   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -3.2014   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.5014    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    1.8653    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.1401   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.4739   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.4120    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.1588   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.4586   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    2.5319    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    1.8439   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    1.4901    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -3.2279    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -1.6400   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.4381   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -3.8514   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.8094   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    0.7247    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    2.2472    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    1.9928    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12924821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 0.28
15 0.28
2 -0.36
23 0.36
24 0.36
25 0.15
26 0.15
3 -0.99
4 0.27
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00C5379500000001

> <PUBCHEM_MMFF94_ENERGY>
51.0859

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409727322591012628
11680986 33 18337118877928737835
12423570 1 10548978418325511123
12524768 44 18335976467882642599
13140716 1 18409443704715564192
13380535 21 18337121102574032403
13380535 76 18335694009553619467
14790565 3 17691423918428541764
15042514 8 17616250725123353042
15076042 46 17832988630047935557
15490181 8 18336266867780399271
161256 15 18121217575991167164
16945 1 18338228250363425917
193761 8 18410292523381869963
20510252 161 17910678987932527953
20671657 1 18340775831906156149
20871998 184 17690567806781426262
21029758 27 17905059048963788831
21501502 16 18411410722285659427
21524375 3 18263353853569266227
2334 1 18265329701939970216
23402539 116 17551790747605903031
23419403 2 16597380295094785744
23559900 14 18270125738266702244
2748010 2 18336828714006216998
305870 269 18410856568404115905
3071541 12 18340208470805031008
3071541 250 17979365161439152662
352729 6 17976540838300829839
43471831 8 18336540633343684762
54173680 148 17471852984070281682
7364860 26 18341612560080917822
81228 2 17400634317061410184

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.22
3.66
0.74
1.4
1.78
-0.01
-2.27
0.45
-2.11
-0.29
0.02
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.776

> <PUBCHEM_SHAPE_VOLUME>
165.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$