5070
  -OEChem-03112017373D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.3641   -1.6594   -0.2511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.4337    1.4050 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.1279    0.2639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.6296   -0.3437 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.4570   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.7633    0.2622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -0.8298    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.4483   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.7896    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -0.5839   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    0.5612   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    1.9309    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.8033   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.4658    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.3828    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -1.5550   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.9061    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    2.6869   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -1.7925    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -0.1532    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.46
15 1.3
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.34
20 0.4
3 -0.34
4 -0.34
5 -0.36
6 -0.57
7 -0.88
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 7 donor
3 6 7 14 cation
5 1 6 8 9 14 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>
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>
2

> <PUBCHEM_CONFORMER_ID>
000013CE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4101

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409451422808808865
10618630 7 18409450262972518718
11132069 177 18412822473577064667
11543360 7 15357990009213880727
11769659 78 18114177536193014077
12032990 46 18411143519516642647
12251169 10 18201438111883802373
124424 183 18333447664627884215
13581323 91 18342737411978719500
13690532 89 18410012161133673655
13705890 14 15719397256233331392
14115302 16 17531821250092323943
14144814 61 18409731759276236271
14252887 29 18341902887238602026
14289901 80 15339121247177661535
15375462 189 18186514427675253090
16945 1 18271816713370256405
17804303 29 18272375247743830452
18522853 276 18342178877668487865
200 152 16153421736346572336
20510252 161 18201439121148727073
20559304 39 18410862087547802708
20645477 70 18261955262342414679
20871998 184 18201435839814493677
20871998 22 18342185431403433982
21267235 1 18409740568222849687
21296965 67 18408321090379964605
21501502 16 18053386780076891487
21501925 9 18412543240752721581
22959321 94 18408315592610588938
2297311 6 18200888296642018540
232386 152 18410861000778431327
23402539 116 18201994431093384855
23463225 33 18410296916900857221
23552423 10 17975418232850122869
23559900 14 18270116804185366182
43471831 8 18262798445616067707
465052 167 18262812890376911787
4990 188 12829204473249096147
53812654 25 18272933864349511445
7364860 26 18268148854086076064
8809292 202 18188495799627256643

> <PUBCHEM_SHAPE_MULTIPOLES>
274.89
7.13
1.7
0.77
0.43
0.34
0.09
-2.7
1.16
-0.29
-0.09
0.29
-0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.853

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$