519889
  -OEChem-06192423163D

 23 23  0     0  0  0  0  0  0999 V2000
    4.4219   -0.5083   -0.9075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -2.4362    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.5234    0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.2539    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.4770   -1.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    0.3900    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -0.3395   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    1.7832    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.3245   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    2.4472   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.7179   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -1.7958    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.3261    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.7016    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.4238    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.2322   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.2690    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    3.5321   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    2.2348   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.7276    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -0.5195    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.9932   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -3.4911   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
11
5
9
15
3
19
6
12
14
8
18
7
16
20
13
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 0.54
13 0.57
14 0.35
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.57
22 0.37
23 0.37
3 -0.57
4 -0.55
5 -0.8
6 0.12
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0007EED100000001

> <PUBCHEM_MMFF94_ENERGY>
45.6914

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411130333766707416
12932764 1 17530953679683615080
13024252 1 16588027900786520249
13380535 76 18268144262586253446
15669948 3 18408880729066334610
16945 1 18409158892238255217
193761 8 17977098291081396481
20510252 161 18272084950973359737
20524608 308 18342454820305399622
20645476 183 17749679501599841231
20645477 70 16535648597095991159
20871998 184 18341897428313978927
20871998 22 17977675534300740291
21524375 3 18193550069706365549
22802520 49 18341618148096984176
2334 1 18121496018868692424
23402539 116 18270949181558270213
23419403 2 13753797102475683335
23559900 14 18271242717520429450
2748010 2 18195518418568272648
43471831 8 18118679916392837011
559249 180 18119527627516606874
6338986 31 17766823297517332031
69090 78 18341322319234166077
7364860 26 17477477604469022421
74978 22 18409446977623366944
81228 2 18265038297072919425
81539 233 17828761734147630413
8809292 202 18410857655220460050
93112 12 18410576180439110108
9709674 26 18343299267232575102

> <PUBCHEM_SHAPE_MULTIPOLES>
268.28
5.75
2.66
0.84
7.38
0.88
0.07
-0.48
0.95
-2.17
0.04
0.18
0.36
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.306

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
