4961595
  -OEChem-06192423183D

 22 22  0     1  0  0  0  0  0999 V2000
    3.8926    1.8496   -0.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.3542   -1.4770 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.8706   -0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.1735    0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.9132   -0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4436   -0.1919   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -2.3406    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.0844    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -0.2180    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.7795    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.9916   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.6485    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.9799   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -2.9237   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -2.8529    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.3580    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.3634    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.1846    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    1.1073    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    1.4904   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.1753    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.0295    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961595

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
47
11
24
34
46
40
14
2
27
45
44
10
49
23
6
30
28
36
50
48
22
9
15
42
16
37
5
41
31
51
7
21
43
33
12
32
20
4
29
26
52
35
39
8
13
38
25
17
18
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 -0.11
12 0.35
17 0.37
18 0.15
19 0.15
2 -0.08
20 0.15
3 -0.57
4 -0.73
5 0.48
6 -0.14
8 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
004BB53B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.6029

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14836404748112346704
10857977 72 16950576454113821591
11127187 94 13398628364109650613
11132069 177 17748832921044422149
11137873 295 10447936070134618753
11769659 78 12035739738111517857
12032990 46 10087638212782512157
12251169 10 14490189405903546696
12932764 1 17894630340135498834
13296909 8 14634858735197590607
14123260 362 18130231552857652304
14252887 29 9583222947030505454
14325111 11 18413671309470368659
15239191 94 8214152871288766520
15342168 16 18336836371917601325
15775835 57 18410849962585879677
170605 34 18201156564051091623
18186145 218 18342461404685345750
18342897 55 18410565172147630783
20281407 28 9079114466381419778
20281475 54 10519693531915833541
20361792 2 9079112275995714731
20645464 45 18334575762993629298
20645476 183 16487251092758400669
20653085 51 17775575212474115715
20711983 171 16343427211082047017
20828058 19 8286204937360503249
20871998 22 9439396926096740438
20871999 31 16199569369315556061
21028194 46 18186804634325737947
21486144 27 18411422821355855334
21499 59 18412538812572835207
21524375 3 18341322353520291810
22485316 2 8790881878274194785
23402655 69 17418095386334060648
23500284 214 18410296947124013824
25 1 18201443562418821162
27216 239 18040997405324109689
3082319 5 16702300148292405724
3248919 1 18131626794548031274
528716 315 16702015417930977205
633830 44 18200602393015903317
81228 2 17972886044312478211
90316 7 15357693050943372341

> <PUBCHEM_SHAPE_MULTIPOLES>
241.82
6.83
1.71
1.15
3.19
0.61
0.13
-4.35
-0.12
0.75
0.04
-0.56
-0.13
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.381

> <PUBCHEM_SHAPE_VOLUME>
149.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
