177040
-OEChem-09042103113D
29 30 0 0 0 0 0 0 0999 V2000
-1.9465 -1.0617 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9079 1.4363 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -0.0545 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 1.3802 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 -0.6726 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 0.6619 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -0.3065 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.3081 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.7227 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 0.9630 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 -1.6986 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.0634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.3935 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 0.2555 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -0.8609 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 2.1669 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 -1.3392 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -0.1739 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.3669 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 -0.1763 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -1.3409 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 0.3650 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 2.7603 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 2.0038 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 -2.7389 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 -2.2221 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 -1.4692 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -1.4706 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -0.4179 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
177040
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.42
15 0.06
16 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 0.42
4 -0.29
5 0.08
6 0.03
9 -0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 7 8 hydrophobe
6 1 3 4 5 6 9 rings
6 5 6 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0002B39000000001
> <PUBCHEM_MMFF94_ENERGY>
46.1765
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338232670111971124
10967382 1 18410855481872030118
11132069 177 18340760516105526208
11471102 20 18410569600316909180
11543360 7 15769491049139716048
12032990 46 18408892814993470794
12236239 1 17846781823884145415
13140716 1 18194406816596892363
13214271 11 18409173195207117233
13221675 6 18411699898006655094
13380535 76 18410291402353240182
13583140 156 16878211065117872896
13760787 5 18410857672068052348
14144814 61 18408323263511752880
14325111 11 18410855439006974052
14576447 43 18057584638189222871
14993402 34 18186801387604665076
15196674 1 18410855460149423204
15209294 21 17846229808416469425
15219456 202 18200318693167174574
15309172 13 18343306954934014347
15536298 74 18271243820736447222
15775835 57 18202286896411429187
16945 1 18410575097790703855
17802600 8 18411692176019466760
17844478 74 18187656790629460985
18186145 218 18131918161040140000
19026448 4 16660361489158988970
19026448 5 16702305658745937326
200 152 18201709653017934509
20510252 161 18343586213459849752
20645477 70 18339071571788163231
21267235 1 18410864239152461406
21501502 16 18194959647654823755
2334 1 17762337315671378807
23402539 116 18272925003737053732
23402655 69 18268697343411769213
23463225 33 18335137553764764586
23493267 7 17603578608810161097
23559900 14 18341612664078017680
2748010 2 18194403286207627919
3286 77 16988268876175509521
5104073 3 18409730638501055352
53655031 270 18411984637158374458
54173680 148 18192715759203208890
57096353 35 18412542132482302692
69090 78 18131064952759567054
7364860 26 18125159334131240750
8809292 202 18187090597617360219
9709674 26 18340773654474353454
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.64
1.63
0.82
3.09
0.15
0.01
-0.13
0.01
0.26
0
-0.84
-0.09
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
636.295
> <PUBCHEM_SHAPE_VOLUME>
165.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$