46498902
  -OEChem-04192421473D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.8757   -2.3605    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    2.8034   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.5795    1.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    2.2234    0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.1102    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -0.7665    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.5797   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -1.1723    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.1925    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6173    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.4045    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.7448   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.9532   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -1.3703   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491   -0.0229   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.3725    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -0.2614   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -0.0543   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -0.1972    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.0862   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.1336   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.3297    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -2.8026   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    1.9977   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -2.1299   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.4824    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.2928   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435    0.2683   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.1755    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.0205   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    2.0354    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    3.1794    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    0.6514   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    0.7419   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.8376   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46498902

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.47
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.11
6 0.09
7 0.09
8 0.47
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
23

> <PUBCHEM_CONFORMER_ID>
02C5845600000001

> <PUBCHEM_MMFF94_ENERGY>
79.5052

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989213638003867114
10498660 4 18409726235916677557
11089746 13 17675928712149599764
12119455 92 14201113505188723747
12236239 1 17749105578316306002
12251169 10 9943804491045849203
12390115 104 17986397681435905665
12403814 3 17240759550189869445
12670546 177 18409732871857668484
12788726 201 18411137991709363569
13544653 18 16773799207487189547
14341114 176 8790887368102443822
14386348 63 17704072897599085110
14420673 8 9870935449591874220
14790565 3 17622729717934366425
15295992 7 13045953446806061158
15961568 22 18266450087690125616
16752209 62 18408879616263597419
16945 1 18339062801976121401
17870717 6 18273221888919330959
1813 80 14333138493961254664
19141452 34 17346031281684894407
19489759 90 18411139121765491726
200 152 17967532376151357654
20300324 65 18410014325153651549
20374829 77 18343295990014220607
20511986 3 17749656476997559636
20871999 31 18341618092035835240
21033650 10 18192171312432726276
21267235 1 18340768243538012951
21637258 2 15554437488306076879
2297311 6 18272376377351754461
23175994 123 17060335249638202817
23379529 103 17554877047192502903
23402539 116 18410005537708631926
23557571 272 18059579053186328760
23559900 14 18341891939562260320
2748010 2 18193820756199950073
2838139 119 15792833548111956287
3268164 11 18411975841033898869
335352 9 18411411831410166855
465052 167 12535339151581615165
474 4 16732708259540554250
9709674 26 18124587845739981003

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
11.62
1.91
1.2
7.77
0.69
-0.13
-1.61
-4.98
-2.23
0.28
1.3
-0.08
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.182

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$