193099
  -OEChem-05042401003D

 34 35  0     1  0  0  0  0  0999 V2000
    5.4560    0.0297    1.0083 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.7349   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.6261   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.6715   -0.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9940   -0.4855   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.2523    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.5112   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.1327    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.7741   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.3351    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.8568   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    1.0334    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1601   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.6373    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.8846    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.3091   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.2131    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    2.9731    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    1.6554   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.1002    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.8190    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.9859   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.1808    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -3.8707   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    1.5590    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5682   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -3.4803    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.0156   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.4700   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    1.2967    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.8325   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    3.6653    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    3.0184    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    3.3289   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193099

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
26
32
12
23
28
17
9
31
25
10
21
18
30
13
22
11
15
14
33
1
6
29
19
5
8
27
16
24
7
20
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.27
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.36
29 0.4
3 -0.9
30 0.15
31 0.15
4 0.57
5 -0.14
6 -0.14
7 -0.14
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
6 5 6 9 10 11 14 rings
6 7 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F24B00000003

> <PUBCHEM_MMFF94_ENERGY>
52.1283

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17773036573459562122
10764073 3 13989131855864291685
11357001 24 18263650713593935947
11725454 13 17774428366017331109
12077114 3 18272650160020991008
12251169 10 18199750404880588506
12346177 29 18408879668024867799
124424 183 17846498119392205424
12500047 106 18412262817974342304
12633257 1 17773612704393458330
12788726 201 17972055874673752555
13004483 165 17197961278532080390
13296909 8 18340486767732763433
13464514 151 17626399921848540889
13583140 156 17917987317458057394
13675066 3 17703790358156098872
14178000 22 18338231558005325461
14178342 30 18334297586626057826
14289901 80 18192148415930409960
15375358 24 17989485204364282512
15653759 3 18130516335032748314
16752209 62 18335983159774311011
16945 1 18339089309886856055
17093844 174 17988630923000996024
17780758 139 18339062827856773538
17804303 29 18269853054090643918
17980427 26 17837198282588244221
1813 80 16950568766270503334
19049666 15 17916044394243633118
19422 9 17749397013358975822
20361792 2 17169260645044436270
20600515 1 18409453561771828644
212916 134 18340475660857932017
21650355 55 18124314075903529019
21731516 1 17241319304365894822
22112679 90 17676213510634458116
23402539 116 18341324583357164631
23419403 2 16751229764843891799
23503958 8 18187645864069474546
23559900 14 18128555799059205518
23598291 2 17677064545503388788
2748010 2 18122937272871358855
495365 180 17631444566958784654
5104073 3 18263346106482447888
5706482 22 18409730643133450059
6992083 37 17967540085881521917
81228 2 18196381531523608515
84936 182 17694224370450038873
90316 7 18122920977818042595
9862522 239 17750507382796309245

> <PUBCHEM_SHAPE_MULTIPOLES>
361.45
7.87
2.63
1.38
7.57
0.51
0.43
-2.56
-2.94
-4.46
-0.31
0.48
-0.13
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.602

> <PUBCHEM_SHAPE_VOLUME>
205.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$