4212056
  -OEChem-04162411103D

 31 32  0     0  0  0  0  0  0999 V2000
    4.7099   -1.6563   -2.0216 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -0.0290    0.0957 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8916    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    3.3123   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -0.5056    0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.6203   -0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.2353   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.1500    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.8591    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    0.3468    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.6638   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.1680   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    0.9366    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.7784   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.1738   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.9809    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.5300   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.2770    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.4784    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -3.8363   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -2.1835    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -1.8922    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    2.6749   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    2.2286   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -2.5901   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.1355   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.5646    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    0.3171    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -1.0194    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -4.4726   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.0850    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  3  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4212056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.5
11 -0.18
12 0.62
13 0.03
14 -0.29
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.38
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0040455800000001

> <PUBCHEM_MMFF94_ENERGY>
56.5196

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16544036354850397624
12236239 1 17022902311999221664
12346177 29 18339632442934961551
12422481 6 17984166974338746075
12553582 1 18119254114517706618
12788726 201 18187089429412772208
13140716 1 18262797509639803313
13402501 40 18129674001820794366
13533116 47 17346602967047848963
13544592 145 18201725024320953182
13583140 156 15697430160656378122
13862211 1 18333725845549431643
14386348 63 18202285780094511094
15042514 8 18335138726391407755
16752209 62 18114738239989640753
16945 1 18334569123090585001
17804303 29 18409448063865211384
19141452 34 18271246118470130067
19591789 44 18194118517128495427
20645476 183 16805901639967257907
20645477 70 17346597431457217606
20693207 138 18130797737395772822
20871999 31 18189634773593636668
21452121 199 17547838016420844259
21634736 98 17968667124018215692
22907989 373 17531801334160421669
23184049 29 18263357152273279504
23402539 116 18340756105664827757
23557571 272 18341325708021365818
23559900 14 18341336669110552236
23598291 2 16879355506920745788
2748010 2 18118677953566499657
4340502 62 15913332412103058773
474 4 14978518877187562306
59755656 215 18337390418978207463
602551 16 18410570670006391466
77492 1 16878227459551503496
81228 2 18335700615107787169
9709674 26 18343861121805656198

> <PUBCHEM_SHAPE_MULTIPOLES>
405.67
9.06
3.28
1.39
3.53
2.04
-0.04
3.22
1.25
-2.72
1
1.91
0.03
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.452

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$