444
  -OEChem-04262420103D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.0766    2.9472   -0.1114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.2961    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.0989    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.6385    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.4630   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6897    1.6008    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.3668   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.4230   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.3505   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.2181    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.6518    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    0.7148    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.5198    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.2430   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.9919   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.3896   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4890    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3755   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.0608    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.1681    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.3274    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.7841   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.1929    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.1262   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    2.1034   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.0972   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.9194   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.8951   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.9019   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -2.1483   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.3988    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.5971    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.6563   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.7867   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.42
11 0.09
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.36
2 -0.57
3 -0.9
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
5 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000001BC00000003

> <PUBCHEM_MMFF94_ENERGY>
55.7207

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337667521404462597
10608611 8 18342738498595038769
10646746 165 18410855438885615820
10871710 139 16398299812172307656
11132069 177 18409726304731223269
11615756 256 18411146809277462269
11715629 250 18273213109969150509
12006461 19 8430310251359436081
12162725 195 18333734645219937868
12173636 292 18339922615637009525
12403259 415 18273497888134667840
12403260 363 18408878555591206884
12596602 18 17023457681034990944
12788726 201 16956486561121240202
13081056 2 18343584061717839072
14614273 12 17968087591433116759
14739800 52 18047465910347465856
15219456 202 18202007603083225070
15775835 57 18186802452418853265
1741750 31 18268711606797692289
17802600 8 18412822508016138720
18186145 218 18200889382583045790
19107657 47 16008740333778198996
192875 21 18189045546487109493
200 152 16917069953474312055
20281475 54 9367352530719757196
20510252 161 18413110580389501617
20645477 56 18340493262098095213
20645477 70 16988854864945384694
20671657 1 17903638484536278563
20671657 53 16913995594815493382
21069387 34 11675168120055654603
21524375 3 18411138034695972306
22182937 141 18199757951254692281
22485316 2 10231759976453181286
23402539 116 18338789121547700343
23557571 272 18339654437631315631
23559900 14 18057041307440726334
305870 269 18187362069472826459
351380 180 18341607144322284440
4028521 119 18409442566755088853
474 4 17967819327380273213
5104073 3 18411420600641771907
5281201 14 18059868220269800638
58051976 378 18411978066101115223
6333272 397 18187932819139221347
69090 78 18130785693717150711
7364860 26 18195526991281375579
9709674 26 18341620321039823407
9925002 15 17051321672056444543

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
8.11
2.39
0.98
1.45
0.98
-0.09
2.84
0.18
-1.4
0.07
0.86
0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.343

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$