4962260
  -OEChem-06192423193D

 27 28  0     1  0  0  0  0  0999 V2000
    4.8388    0.1318    1.0827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.0118    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -0.4700   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.2919    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.1665   -0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3828    1.6842   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.2582   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.3655    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.6723    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.6041   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.2652    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.0093   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.5737   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.0746    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -1.0156    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.2851   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    1.9553   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.0403   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    2.1331    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.4520    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.3681    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -2.3446   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    0.9879    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -3.0534   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -1.3890    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -1.0387    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -2.0109    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
6
5
8
3
13
11
7
9
4
2
16
15
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 0.35
2 -0.36
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.73
5 0.44
7 -0.14
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
004BB7D400000001

> <PUBCHEM_MMFF94_ENERGY>
33.4711

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18337120059097400555
11132069 177 18413111636524103679
11578080 2 17822554105876736364
12202030 40 16590007154981732035
12251169 10 18341890801247785584
12382932 28 18341331110879409122
12553582 1 18337683000081495079
13140716 1 18339648965921855059
13214271 11 18272641355559586716
14420673 8 17689709763143878850
15375462 189 18113623408086802650
16945 1 18340212890621901237
17804303 29 18343591723918370047
18186145 218 11891330954492469662
19049666 15 17557996034887564806
200 152 16153422827400121466
20361792 2 17458060477956171646
20510252 161 18129945559390606897
20871998 184 18272932691612462655
21501925 9 18338795718606592372
21637258 2 16226054439785969779
21650355 55 18411130338109095449
22959321 94 18335419062753275010
2297311 6 18343032077496380622
232386 152 18337680805347574951
23366157 5 17898855922203599357
23402539 116 18341880905374526167
23419403 2 18053632988914240997
23552423 10 17832718142198792621
23557571 272 18272094877211979364
23559900 14 18200042733461098878
2748010 2 18268430303587914581
3009799 131 18267564923749657607
43471831 8 18263365789495190555
449060 50 17418374722759676266
53812654 25 18342744060915109071
5902787 121 18263646323662572986
6049 1 17774730745095256468
7364860 26 17983305008012402053
77492 1 17822025180780119206
81228 2 18266473026302448353
90316 7 18335423404786122913

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
7.13
2.09
1.01
6.64
0.83
-0.09
-2.83
2.54
-1.27
0.01
0.69
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.366

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
