97213
-OEChem-03252318413D
39 41 0 1 0 0 0 0 0999 V2000
1.2366 -1.7548 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 -1.3427 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -3.2735 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 -1.6555 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -0.4077 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7389 0.6606 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6204 -0.3585 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2762 2.1316 0.5491 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3930 0.9573 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4238 2.7165 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 1.9665 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 0.3537 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -0.3656 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 0.4261 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 -1.0255 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 3.0484 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 -2.1047 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -0.9694 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 0.9972 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 0.5143 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -0.6773 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 2.2155 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 1.3951 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 2.8860 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 3.7217 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.7267 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 1.4672 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 1.0867 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.4023 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 -0.4278 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 0.5383 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 -1.2306 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -1.0254 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -1.2910 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 2.7117 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 3.0744 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 4.0750 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 2.0194 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 0.4640 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 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 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
97213
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
15
14
7
33
35
34
11
24
38
3
19
20
23
37
9
13
4
27
16
2
21
12
28
32
22
36
31
30
25
10
5
6
17
18
26
29
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
14 -0.12
15 0.06
17 0.66
18 0.71
19 -0.3
2 -0.43
3 -0.57
38 0.15
39 0.15
4 -0.57
5 0.28
7 0.28
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 2 7 9 14 18 rings
6 1 5 6 12 15 17 rings
7 5 6 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
00017BBD00000001
> <PUBCHEM_MMFF94_ENERGY>
60.1565
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341057315261902500
10967382 1 18193277613960432029
11578080 2 17415261850738691760
116883 192 17766001592895513798
12054548 360 18339364054665560382
12524768 44 18335691754695815077
12553582 1 18125169225108308758
13140716 1 18335976558014035969
14648413 74 18410851066619399633
14790565 3 17259632443769330272
14817 1 8857807021032671088
15001771 113 18341623559450081937
16752209 62 17612013894609906917
16945 1 18341901783141746328
20511035 2 16816583670278016168
20645477 70 18264759038752949255
20691752 17 17095516327250066093
20905425 154 18114723997883420576
21452121 199 18122048824373481466
21524375 3 17830728021335694664
22802520 49 18410575046229964835
2334 1 18119809372168739981
23402539 116 18040997319820246926
23419403 2 13127941825154817484
23526113 38 17822590359705535442
23557571 272 17908971128953115770
23559900 14 18340759373359447201
2748010 2 18191026909242328324
3060560 45 18268430324698838742
3323516 105 18338528532986069204
4663303 62 18342175613061034061
7364860 26 18341610455536425753
74978 22 18340485578327574305
7832392 63 18339929221038611353
81228 2 17765996104016746504
84936 31 17632289099342031844
> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.03
3.25
1.3
4.3
0.34
-0.48
-1.01
1.11
-2.35
0.37
-0.44
-0.05
1.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
780.915
> <PUBCHEM_SHAPE_VOLUME>
204.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$