66489896
  -OEChem-04252413463D

 31 34  0     0  0  0  0  0  0999 V2000
   -0.0841    3.1224   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.7700   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.8446    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.5269    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -0.8560    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.4920    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -1.5463    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.7692    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.5862   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.4104    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.3328    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.4426    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.0853   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.7050    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.8398   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.7317    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    2.0068   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.8462    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.2976    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    1.9435   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4060   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.9276    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.6033    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    1.4118    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -0.4203   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -1.0469   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -3.5855    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -1.8850    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.9566   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -3.8439    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.6783   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66489896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 -0.15
12 0.03
13 0.56
14 -0.15
15 0.05
16 -0.15
17 -0.14
18 -0.15
2 -0.53
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.45
4 -0.33
5 -0.18
6 0.18
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_CONFORMER_ID>
03F68E2800000001

> <PUBCHEM_MMFF94_ENERGY>
39.4339

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473826122211860867
10608611 8 18336262341169556581
10967382 1 18410575093348075979
10980938 120 18409730646848058075
11132069 177 18409724062694919937
11471102 20 18410288099628495015
11578080 2 16952805043840097390
116883 192 17981325590671386359
12553582 1 18050288063893911395
13132413 78 18413672396318790085
13140716 1 18338235946945093595
13380535 76 18335982064072314962
138480 1 18338798884366839086
13897977 150 18409728469589854319
14178342 30 18341319076544394577
14251717 144 18410569608891214391
14790565 3 18265626540200211596
15196674 1 18410856542459933379
15442244 35 18196092144837135427
15536298 74 18271807891349239670
16945 1 18194405712795675567
193761 8 18050285860591097036
19591789 44 18338519758668784534
20510252 161 17838623610192416945
20645477 70 18340200791999955863
20739085 24 17977978720616889201
20905425 154 18269558243203231356
21267235 1 18339652135265288999
21421861 104 17970907748031286386
21501502 16 18339641148939074627
221490 88 18408893914489878547
23184049 29 17977380543024999714
2334 1 18410575097553456938
23402539 116 18271799181440205374
23419403 2 15882562406905215276
23463225 33 18409165484986505354
23557571 272 17481147796106301774
23559900 14 18124306104713265818
238 59 17829844941942044365
25 1 18335417997527454567
2748010 2 18410855447327792486
335352 9 17978510832409212949
34934 24 18411974741785793975
352729 6 17833834145984189195
5104073 3 18410576150437578435
528886 8 18411132562912600344
53812653 166 18341611546563640128
54173680 148 16969141441360816186
589210 1 17977944588194925580
7364860 26 18341050722518965790
7832392 63 18341051809530449729
81228 2 17548139926625148019
9709674 26 18410015433725283919

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.74
3.17
0.62
2.6
0.06
0
-0.31
-0.05
-1.31
0
0.08
0.03
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.678

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$