985
-OEChem-02282313173D
50 49 0 0 0 0 0 0 0999 V2000
-9.5605 0.6695 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5332 -1.3534 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -0.4356 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 0.4509 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 0.4092 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -0.3346 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -0.4722 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 0.5050 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 0.3187 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -0.3321 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 -0.5009 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 0.5561 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1645 0.3517 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 -0.2275 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4506 -0.4776 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.6435 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7192 0.3603 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4681 -0.1310 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.1149 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -1.0564 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 1.0745 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.1356 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 1.1058 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 1.0123 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.9824 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -1.0030 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 -1.1927 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 -1.0564 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 1.1259 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 1.1921 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 1.0785 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 0.8661 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 -0.9849 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -0.9811 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 -1.2311 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8533 -1.0741 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 1.2318 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 1.1888 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1435 1.0427 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1753 0.9681 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 -0.9033 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 -0.8708 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4539 -1.0823 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4650 -1.1782 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 1.2837 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1683 1.2834 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7586 1.0487 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6026 -0.2843 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7686 0.9489 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3937 0.1519 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
985
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
35
17
42
14
3
43
10
34
2
11
32
41
13
6
38
12
20
29
31
44
16
9
36
30
18
4
27
37
39
21
15
22
28
23
8
5
40
25
19
26
24
33
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
16 0.06
18 0.66
2 -0.57
50 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000003D900000001
> <PUBCHEM_MMFF94_ENERGY>
0.1548
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355
> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410573980856483846
14251764 18 17313099740048573361
14251764 46 18410573985156732386
14251920 1 18410855455833194499
15510794 2 18410859854587223966
16120349 18 17676772058995734188
21362267 2 17895746418001704876
21362267 20 18412261765603418667
21362267 313 17968930869665210960
22224240 67 17603585239933789043
232437 2 18409729560654108706
23521765 1 18341894090834051073
23581129 1 18409449184756249284
246663 6 17632860827834001225
33684 2 18410855455838469248
67123 10 18410573989451693188
8209 1 18410575084663085409
> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
40.32
0.87
0.61
13.19
0.07
0
0.29
1.33
-0.63
0
0.1
0
0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
649.356
> <PUBCHEM_SHAPE_VOLUME>
229.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$