3014264
  -OEChem-05112422143D

 32 32  0     0  0  0  0  0  0999 V2000
    0.4023    2.2527   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    2.3056    0.5997 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6682    3.4057    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -3.6166   -0.0706 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.4956    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.3318    0.2502 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.5337    0.1348 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.2276    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1727   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.1915   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.1321   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.2222    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    1.0838   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.3311   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -0.1476    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.1015    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.3134   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.0970    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -1.1389    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.6151    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.0605   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    0.6649   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -1.0464   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    0.7176   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341   -1.1418    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.6197    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -2.2666   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    0.7785   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -0.1724    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -0.9924   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.0866    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.1065   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014264

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
6
5
8
7
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
11 -0.14
13 0.08
14 -0.15
16 0.13
17 0.13
18 -0.15
2 -0.52
27 0.15
3 -0.52
31 0.15
32 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
4 8 9 10 12 hydrophobe
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DFE7800000002

> <PUBCHEM_MMFF94_ENERGY>
47.8733

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269821074771584210
10411042 1 18122906692356421815
10493431 412 18268999678622909441
10912923 1 17894908534748608472
11036077 4 18190445096452030426
11265709 11 18265332991811481695
11315181 36 18187359953071580166
11357001 24 18410293635583051915
12553582 1 18123207936940917775
12788726 201 18190761892849360210
13052359 8 18335422335850430005
13140716 1 18267313208300530361
13214271 11 18272365361187999308
14178000 22 18192428571940814357
14178342 30 18335706014193297654
14420673 8 18050002187436033258
14844126 61 18336262426779356874
15042514 8 18408892832110029995
15099037 37 18341895216527134414
16945 1 18339098033223533439
17844677 252 18412268363768787752
18915476 22 16772963497610405710
200 152 16153417355844050742
20510252 161 18200036127326832033
20645477 56 18340771429797085104
21065198 57 18341047433491687466
21065199 12 18343295977720201490
21650355 55 18410854412245961806
22224240 67 18199476467978197521
2297311 6 18341342162726943902
23402539 116 18342731936486410655
23419403 2 17630591530930246465
23557571 272 18201174195329406326
23559900 14 18338505465234044240
25147074 1 17968955187722633220
257057 1 18051413165094670407
2748010 2 18125447651180225557
3086196 2 18410008870893390758
3091708 16 8770463947710319857
5104073 3 18339910568712479242
53917941 68 18265881476747580397
573450 72 18261666009549131266
58779409 54 18410566310593682279
58807428 26 18120663435094862963
7097593 13 18115861898588108818
77188 2 18050566549789090277
81228 2 18269296658584207907

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
9.33
3.35
0.8
20.31
0.2
0.04
1.02
-3.04
-5.86
-0.29
0.37
-0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.307

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$