2745567
  -OEChem-04262409383D

 28 30  0     0  0  0  0  0  0999 V2000
    5.2931   -0.8083   -0.0770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.6867    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.5650    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.8922    0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.1561    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.4987    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2479    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.9540   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    1.4495    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    0.7526   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.6551   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.4021    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.5302   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.4926    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.0476   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    0.0101    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -3.0050   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.2124   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -1.2649   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    0.6537    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    2.3676    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    1.1562   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    0.7269   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    0.6597    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.7471    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.1214   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.1886    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -3.8848   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2745567

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.05
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.18
19 0.15
2 -0.02
23 0.15
24 0.15
25 0.27
26 0.15
27 0.15
28 0.15
3 -0.41
4 0.3
5 -0.71
7 0.23
8 -0.15
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0029E4DF00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5727

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775000159672171332
10616163 171 18411139134703745190
11322862 65 18339646646455048351
11582403 64 16260312863712125056
116883 192 18126282180542728215
12202030 40 17560263378256303990
12236239 1 17676774180160919084
12363563 72 18124595533394473910
12500047 106 18339356349778944220
12553582 1 18121790692185419263
13140716 1 18341055223860996089
13538477 17 18260550030331089420
14115302 16 18409454661172251076
14790565 3 18339372842396384561
15042514 8 18408892845285186299
15207287 21 17917146096125330429
15279307 12 18115025199802995578
15279308 132 18270679757843177440
15309172 13 18266470814853538929
16752209 62 18335408098028828771
16945 1 18411699855168031253
17804303 29 18342175570264134144
19591789 44 18123754145380402619
20028762 73 18129949000788734087
20510252 161 18127974109272700921
20600515 1 18271534112901851532
20645476 183 17967818215004738609
20645477 70 17114375400083185303
20681677 155 18335703815111604072
20871998 22 17980198904917351755
20871999 31 18409451426818913884
21452121 199 17978219792424315116
21634736 98 18115311227682182756
21731516 1 18047764972354579203
23184049 29 18194115454737334713
232386 152 18337111262756426292
23402539 116 18342167817890746437
23419403 2 17202468078194052531
23526113 38 17488746662466861510
23557571 272 18271247239488262432
23559900 14 18342735205299329440
23598291 2 17822581585388050060
23728640 28 18409169887375846547
257057 1 17980757461177439919
2748010 2 18196362852431327989
43471831 8 18120938296196470977
465052 167 17824008764830035545
568465 68 17203333338189975742
7364860 26 17403454070798024529
77492 1 17676487241943454008
81228 2 18340204206314027961
8809292 202 18343582928147146736
90525 40 18042688303730643465
9709674 26 18199740496143012808

> <PUBCHEM_SHAPE_MULTIPOLES>
351.49
7.26
2.99
0.98
7.12
1.47
0.04
1.19
0.34
-3.91
-0.09
0.74
-0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.218

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$