10323025
-OEChem-09042104113D
62 63 0 1 0 0 0 0 0999 V2000
8.4983 1.5547 0.6449 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1290 0.5908 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -0.7278 0.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 1.8307 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -1.9091 -0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 0.6732 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -0.5961 2.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 0.3342 -1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 -3.4179 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9374 -0.6988 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 0.5023 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 0.0253 0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4825 0.8564 -0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0435 -0.9169 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1838 1.5437 -1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8169 -0.1528 -0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3470 2.2666 -2.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 0.8984 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -0.9660 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 1.4322 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -3.1178 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 1.5157 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 0.5108 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8836 -1.7623 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 2.5515 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 -4.0531 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0260 1.7455 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 0.7406 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 1.3579 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 1.6039 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 0.4179 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 -1.7753 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0252 -2.8585 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 0.7293 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 0.1981 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -1.3896 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 2.2922 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -0.8798 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 1.5630 -3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 3.0449 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 2.7311 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 1.8416 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.0288 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7332 -1.1997 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0541 -1.9507 3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 -2.7225 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 3.4145 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7355 2.2279 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5776 2.8168 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -4.2033 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -5.0200 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -3.6481 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 2.2292 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7658 0.4321 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 1.7818 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 2.5086 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.2679 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4735 -1.3995 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5203 -2.1844 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 -3.6948 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -3.2317 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 -2.4626 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10323025
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
3
15
10
31
5
26
33
21
19
11
23
8
17
2
29
14
24
9
22
20
27
32
12
4
13
30
25
18
6
7
28
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.38
10 -0.43
11 -0.73
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
18 0.08
19 0.66
2 -0.56
20 0.66
21 0.66
22 -0.15
23 -0.15
24 0.06
25 0.06
26 0.06
27 -0.15
28 -0.15
29 -0.14
3 -0.43
30 0.44
31 0.59
32 0.28
4 -0.43
42 0.15
43 0.15
5 -0.43
53 0.15
54 0.15
57 0.37
6 -0.36
7 -0.57
8 -0.57
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 18 22 23 27 28 29 rings
6 2 12 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
009D845100000001
> <PUBCHEM_MMFF94_ENERGY>
81.0439
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18411693271547766413
11135926 11 16081631336914956520
11315181 36 16558746870914869440
11524674 6 18131063857258122295
11796584 16 18272645780077443546
12082328 90 17458059379372991232
12633046 712 17631167674759431152
14747282 305 18343026596712922743
15183329 4 16630525142245357680
15230672 131 18337102364149327778
15510794 2 18334858316882740368
21315764 119 18411981356584270412
23522609 53 15430602736660456268
23559900 14 18201990076060383000
23569943 247 17488453088525451078
25269216 80 16806187526329504274
32027 91 18131062724378233762
335507 130 18115311211109436484
4017518 198 18343295972502634095
44880168 125 18413384346005696694
5265222 85 18262520420235878704
59755656 520 18271230678083709525
> <PUBCHEM_SHAPE_MULTIPOLES>
625.17
21.89
3.51
2.09
41.07
3.92
-0.55
-0.43
0.4
-1.09
1.85
-2.51
0.23
4.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.499
> <PUBCHEM_SHAPE_VOLUME>
363.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$