1832
  -OEChem-06192615443D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8263    2.4254   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.7418   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.3973   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.2117    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5799    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.5443    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.2057   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.5269   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -2.5614    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.8057    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.2258   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.1218   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.1201   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    0.6942   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.6300    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.4030    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.3014    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.2567    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.4545   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.1229   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -3.4104    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -3.6368   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.5433    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.0050   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.3818   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -0.2209   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.4210   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    1.0897   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    2.1471    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    2.3271    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.4180    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    4.3819    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    3.2804    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    3.4168   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  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  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
16
14
18
6
8
10
17
5
2
15
13
11
7
9
4
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.27
15 0.27
16 0.28
2 0.03
21 0.15
22 0.27
23 0.15
24 0.15
25 0.15
3 -0.81
4 -0.18
5 0.18
7 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
5 2 4 6 8 9 rings
6 6 8 10 11 12 13 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000072800000001

> <PUBCHEM_MMFF94_ENERGY>
39.2308

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18265057005660199859
10967382 1 18338521846017401322
11471102 20 18337670819437880734
116883 192 17333373398234425359
12654215 9 18334861584751660526
12730499 353 18261115149949889971
13134695 92 18191862327684199470
13294875 104 18188475935308457098
13583140 156 17603580863514842291
13922767 16 18408602552540098314
14250199 8 18412260597951133837
14251717 144 18411415073171640559
15279308 100 18265343970085058822
16945 1 18341067280140170354
17134986 127 18337950189949103654
18186145 218 18271539661856328739
18219364 16 18335717069116942185
20233049 118 18187932742251744924
20606313 2 18338517443533738422
20621476 13 18409160039343391053
21041028 32 17760081822249492838
21524375 3 18333447677048906683
21639500 275 18409721838223620487
22094290 62 18409730672791935210
22289505 5 18118675518420146725
22892500 29 18335978696844036655
231179 274 17822286847409871503
23402539 116 18129096728335796870
23402655 69 18341891845014535455
23558518 356 17899694858175933562
23559900 14 18127713706708233076
23598291 2 17843122498583470223
25 1 18335988579564057139
2748010 2 18123205742528744018
3060560 45 18341609278757929414
350125 39 18121233218278162914
3524813 1 18114173108145445245
43658 37 18339633568348203429
474 4 18410571795113970561
5939293 188 18410571777923525856
6333272 397 18337953497348215259
7832392 63 17908990902829611105
84936 182 18201998858498363657

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.15
3.17
0.83
8.34
1.23
0.06
3.54
1.77
-2.39
-0.33
0.62
0.06
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.099

> <PUBCHEM_SHAPE_VOLUME>
180.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
