1963
  -OEChem-03262300083D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.0144    4.6116    0.3068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.7266   -2.0661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    0.7882   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.5082    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.5788    1.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -2.5093    0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -2.0100   -0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6768    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    0.6978    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.5958    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.5378    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -1.6247    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -0.8073   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    1.8674   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    1.9315    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.6024    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.0089   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.0783   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    3.1130    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -1.1229   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -0.1220    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.1637   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -0.1626    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.6834   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.5571    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -0.8121    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    1.9565   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.9955    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6857   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.6089   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.9934   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2743    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -1.5664   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    0.2084    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -0.7157   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.1853   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
4
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.01
11 0.28
12 0.43
13 0.01
14 -0.15
15 -0.15
16 0.09
17 0.46
18 -0.15
19 0.18
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.15
28 0.15
3 -0.68
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
4 0.33
5 -0.7
6 -0.34
7 -0.34
8 -0.02
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 5 acceptor
3 4 6 10 cation
3 4 7 13 cation
5 4 6 7 10 13 rings
6 16 20 21 22 23 24 rings
6 8 9 14 15 18 19 rings
7 4 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000007AB00000001

> <PUBCHEM_MMFF94_ENERGY>
88.3928

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16961580611224464745
104564 63 18194680363385903089
105312 117 17250903919167251588
10764073 3 15225878064871897665
10906281 52 18192721257209883744
11578080 2 17773574079773885673
12422481 6 17554354435570879547
12553582 1 18411982455278305027
12788726 201 18339365145455267608
13140716 1 18118971531961394112
13149001 5 18045229485645411314
13583140 156 18262800808707663703
13911987 19 17971212523833403092
15210252 30 17749106703318793549
15238133 3 17680400301132609069
1601671 61 18128540367046609609
16752209 62 18125426519730093377
16945 1 18335421304551941986
17349148 13 18113330882950543218
1813 80 18272651221083875239
18186145 218 18187924053511786417
20626108 58 17202756146077431263
21285901 2 17774168877299547037
22112679 90 18268148656300731529
221357 26 18334849520716079621
22620623 9 17912938188132703870
22907989 373 18197212547102080109
23419403 2 13929385677646905601
23558518 356 18045787780197006498
23559900 14 18189347921703110068
23598288 3 17978499841440520994
23598291 2 18130511950097979277
238 59 17617924168740195215
25 1 18115306811907254195
25147074 1 17970918752449641626
3323516 105 18115590490629838979
34934 24 18341332274963122420
352729 6 17620474606062092048
474 4 17977933906864747545
6438718 38 18055366738209273033
7164475 11 18265895744438695286
7471813 234 18190446191484132730

> <PUBCHEM_SHAPE_MULTIPOLES>
471.85
7.41
3.81
1.59
2.6
5.54
0.18
-3.49
2.96
-1.01
-0.36
0.14
-1.07
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.66

> <PUBCHEM_SHAPE_VOLUME>
257.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$