69458191
  -OEChem-04192405253D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.0217    2.1871   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.0466   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.6753   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.6747    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    0.8594   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    0.8588    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    0.0563    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    1.5792    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.5063   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -1.2442    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.5283    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.8729    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -0.4469    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.6636   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.0801   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.0792    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.6630    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.4310   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -0.1150   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -0.1156    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.4301    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.6513    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.6054    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -3.1581   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.1494   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -2.5474    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.6400    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  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 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69458191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
11 0.57
12 0.12
13 -0.15
14 -0.15
15 0.18
16 -0.15
2 -0.57
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
4 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0423D90F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.3415

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18335986359071155417
10498660 4 18411700985029539629
10608611 8 18411978044610610201
10646746 165 18341330080314234832
11725454 13 16771508942310619768
12173636 292 18050845812826384988
12236239 1 17604704603069179336
12491281 212 18187653551870776312
12932764 1 17989207070682276023
13140716 1 18336827468655826347
13380535 21 18411990143522816635
13380535 76 18336542806428422274
13538477 17 17752479025882112762
13571099 52 17774145924904756304
13764800 53 18410302423450052329
14614273 12 18261664952591531173
14897335 6 18410570665553259557
15219456 202 18341610399791515299
15536298 74 18412827953971347142
15775835 57 18342179959826140665
16945 1 18266458900334418279
17357990 137 17822297941400321532
1741750 31 18342178843366960225
1813 80 17023732417808939514
18186145 218 17988657293050757608
20510252 161 18198349656836252129
20511035 2 18411980230591000703
20525323 117 18335133245754304655
21501502 16 18411976936472208955
2334 1 18410856564246227087
23402539 116 18198333155508415540
23419403 2 16974160776492275890
23493267 7 17895206531388516090
23557571 272 17988364892062095005
23559900 14 18202012058024705140
2748010 2 18410018710668864167
276578 36 18411144618833098112
305870 269 18408037403326148578
350125 39 18265903445362620649
474 4 16591686173783889508
5104073 3 18336832983789240009
53812653 166 18272369814567957712
53812653 8 18190747620435411991
7364860 26 18271244898441046150
77492 1 17604423127981646912
81228 2 17336179841598461454

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
6.15
2.21
1.02
2.21
0.51
0
-3.35
0
0.67
0
-0.9
-0.3
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.016

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$