60193231
  -OEChem-04192410463D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.1203   -0.1100    0.1346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    0.0337    3.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.9655   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.0859    1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.3965    0.1456 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683   -1.9212   -2.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.0884    0.0211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4277    0.1966    1.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5017   -0.0186   -0.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6639    1.2627   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.6224    2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.0747   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.0431   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    2.5555   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -1.6285   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    2.1162   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.2892   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    3.6287   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    3.4090   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.7769    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.0858   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.0614    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -2.3703   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -2.8580    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -0.8884    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    1.2264    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.9353   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -1.6312    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.7070    2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.7553   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -1.6256   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.6873   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -2.4665   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.5156    4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    1.9641   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    4.6355   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    4.2446   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.1695    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -0.7215   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.4415    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -2.9909   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -3.8582    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193231

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
12 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
30 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 13 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
039679CF00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3753

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17315934435728797140
10906281 52 18113908182242546416
11578080 2 17026038208823403493
11582403 64 16166026735079242732
12363563 72 18263086513794507706
12422481 6 17841733819819508409
12553582 1 18340197506360563070
12788726 201 17827930524852739848
13009979 54 17559699281472943098
13140716 1 18194679255485249032
13533116 47 18263362646211762175
13583140 156 18192721257288212367
13911987 19 17897756308429752654
14178342 30 17912344726668320942
16945 1 17758959216957171084
17349148 13 17561367275267365143
17492 89 18411703227144815015
17818456 19 17916037763115172833
1813 80 18341613655672287182
19930381 70 18261388910411320507
20600515 1 15913323598286926571
20626108 58 18271507767635365059
20645477 70 18336267937079381087
20832881 197 17896038745916575161
22149856 69 14350802011472046247
23419403 2 17388502065912521132
23526113 38 18040154028291995808
23598288 3 17613463051156504358
23728640 28 17183052545610485786
238 59 18046630272254691842
3286 77 17894343371943134787
394222 165 18057329602635235040
633830 44 17676482857140534549
7808743 9 10373854292723850130
7970288 3 18264486191839080706
81228 2 17902505987860602928
8272917 22 18337965600355221109
9981440 41 17759518163753685985

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
7.75
3.5
2.08
7.03
2.55
-0.73
-4.03
0
-4.38
0.94
0.98
-1.21
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.494

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$