10154
  -OEChem-05062409203D

 45 48  0     1  0  0  0  0  0999 V2000
    0.5478    2.8277    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    4.0147    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    0.4095    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.2252   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.3180   -0.2740 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5911   -1.6726    0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6540   -0.1422    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.1469   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    0.5138    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -1.7314    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    0.6051    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.2720    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.4578   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.1064    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.0086    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    1.9109    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -3.7681   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    2.6537    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.1544   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.4954    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.2092    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.5310   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    3.2016   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573    1.0942   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.9343    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.9414   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -3.2276   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -1.8120    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.2642    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    0.1824    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.2207   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    2.4124    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -4.0258    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -4.2659   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -4.2061   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -3.1891   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.5005    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    4.2803    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    2.3227   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    3.7198   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    3.8842   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -1.6563    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.9211   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.4091   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.5029    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.27
12 0.14
13 -0.14
15 0.08
16 -0.15
17 0.27
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.08
23 0.28
24 0.28
3 -0.36
32 0.15
36 0.15
37 0.15
38 0.45
4 -0.53
42 0.45
5 -0.81
6 0.41
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
6 13 14 19 20 21 22 rings
6 5 6 7 9 10 12 rings
6 6 7 8 11 13 14 rings
6 7 9 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
104

> <PUBCHEM_CONFORMER_ID>
000027AA00000001

> <PUBCHEM_MMFF94_ENERGY>
95.306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124854808719278562
10411042 1 18123187076332259471
10498660 4 18410013217516215588
10616163 171 18412546530834813822
10670039 82 18335995237797354532
10906281 52 18342188743519629189
10967382 1 17762900265925577907
1100329 8 18337392772467467123
11578080 2 17314203675139503388
12035759 4 18119553130335909996
12173636 292 18194680358996120421
12403259 226 18343013359438060978
12553582 1 18338811120765822615
12633257 1 17981888532282682720
12788726 201 18334289877096029882
13140716 1 18196374934242767337
138480 1 15745006669040779809
14081887 123 18341599421881363944
14223421 5 18341610387070091714
14787075 74 18042404819104896882
14790565 3 17328591029892848217
15042514 8 18265333893675544698
15196674 1 18412262796473209946
15927050 60 16683450447431828884
16087824 20 18411417303256731741
16945 1 18410864260969877469
17357779 13 18339905070468778093
17492 89 18409166572041428306
1813 80 17676490561636494214
19591789 44 18051133592646189923
20028762 73 16038318626790470638
20510252 161 18271242708028512697
20642791 178 18117848917245752549
20905425 154 18052831526430844045
21267235 1 18410864277812610770
2334 1 17907299102389799781
23402539 116 18269545062307484407
23557571 272 18271815605437297822
23558518 356 18261962847085640032
23559900 14 17983010043092339566
238 59 16097670676958945517
2748010 2 18050859814519665197
335352 9 17979355261623951030
34934 24 18410005542246614395
350125 39 18412826855361740882
5104073 3 18341329990241137906
81228 2 18335430019198795651
9709674 26 18199468753631254166
9925002 15 17339263937591505558

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
7.85
4.39
0.76
5.81
1.67
-0.09
-2.83
0.86
-2.34
-0.7
0.18
0.15
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.165

> <PUBCHEM_SHAPE_VOLUME>
250.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$