4193157
  -OEChem-04262416543D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.4930   -1.8316    0.0350 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    1.2935   -0.0689 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.6382   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.7460   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.5599    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -0.3317   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    1.0121    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -1.4270    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.5449   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.8788    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.4623   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -0.3886    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.4242    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.1734    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.6214   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.1396   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -1.1377    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898   -1.2020    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.0486   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -0.1885   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3103   -0.6598   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    0.8781    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    1.7534    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.2792   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122   -1.7816    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    2.3615    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    1.9538   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -1.5352    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -1.2546    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.7009   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -2.0129    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.1190    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168    0.2908   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4193157

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.05
12 0.44
13 0.62
14 -0.14
15 -0.11
16 -0.01
17 -0.15
18 -0.15
19 -0.11
2 -0.08
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 10 11 12 rings
5 2 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
003FFB8500000001

> <PUBCHEM_MMFF94_ENERGY>
29.6041

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18261112963632084134
10411042 1 18050849116585117855
10638233 991 16298679342905361052
10968037 39 18333732429117059303
11315181 36 18131354124401925401
11524674 6 16989124270652933599
11719270 70 17917992746603344094
12091667 2 17988924479251334831
12107183 9 17689433785365415882
12166972 35 18411702118447381184
12236239 1 18334295374844026576
12516196 113 18060136548794957120
12916748 109 8718833098210687250
13288520 33 18411699898565616437
13533116 47 13829863374765016052
13685833 64 18410014355329296466
13885169 127 18412544276093053968
14251752 14 18409728439356317264
14251764 18 18412826897382784644
14251764 46 18410854360621808768
14933364 13 18410576193176331800
15042514 8 18193840573338101731
15183329 4 18335417950251133458
15716309 27 18272651255248265919
15778101 99 18340770343645281945
17093844 174 18408038520576678529
17834076 25 15410897361949075670
17844677 252 18411425020522074568
18006028 8 17917991676813186368
19489759 90 17632579340425991705
20281389 69 18334856112689324072
20681677 155 18260265269762510954
21236236 1 18342176618363287569
21267235 1 18335424603893992091
21315763 28 18410854369565171246
220451 1 17022619780328674754
22224240 67 16271921624027434454
23035841 295 18334293158698930818
23198884 109 18259985976824021009
23402539 116 18272929432122603533
23536379 177 18410012130794472666
23559900 14 18341324612731203129
29717793 49 18343306959835351070
3004659 81 18334013883336280250
335352 9 18410571795646727293
34797466 226 17417540210899244444
3545911 37 18411136926520219115
4073 2 17968944214308097138
4214541 1 18410573998041640769
42788 4 18410855464818774468
4325135 7 18259988193618113028
4463277 17 18409448094182878128
542803 24 17530966895155319804
559249 180 18410572881761912311
59682541 35 9943516449918640525
59755656 215 18411421674742622710
59755656 520 17385441038141124707
6327066 14 17899126123814720893
8209 1 18410573989446418461
9965369 4 18410855430269216763
999808 66 17895205436847414107

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
20.14
1.61
0.63
12.99
0.09
0
0.44
0.19
-0.72
-0.02
-0.05
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.264

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$