7032
  -OEChem-10091909363D

 32 33  0     0  0  0  0  0  0999 V2000
    4.9639   -1.0411   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.5288   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    2.6839    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.8045   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.6644    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.4505    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.6244   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.7084   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.3645    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.3216    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.4358   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -0.8054   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.0042   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -1.4498   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.2556    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    0.5802    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.4666    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -0.8066    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.9635   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.2505   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.5001    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    2.3995    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.1334   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.5289   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.5729    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    1.1438    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.2361    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -0.6186    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.9259    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498   -0.1121   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -0.3085    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -1.5382    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
5
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.09
5 0.09
6 0.4
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 7 9 11 13 15 rings
6 5 8 10 12 14 16 rings

> <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>
00001B7800000001

> <PUBCHEM_MMFF94_ENERGY>
76.0557

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9151173164284114494
10670039 82 8934734330854307546
11046707 91 18409448063859598768
11543360 7 15936411199539822083
11578080 2 17823111519965732364
12236239 1 17967535649116968764
12633257 1 16415190208986467834
12892183 10 15625955196085251307
13288520 33 18411138013152245758
13690532 89 18411139160446551493
13760787 5 17894923935731497309
13862211 1 18341330076567913287
14115302 16 17822295737776039211
14178342 30 17916037775841480817
14251752 14 17894905192699770821
14252887 29 16486980557690802174
14341114 328 12607405481409067079
14386348 63 17846502512853572974
14576447 43 17749106665259562674
15188451 53 17131824430904500343
15885798 251 18342178881921465065
16752209 62 18334286557592724601
17804303 29 18343584049170657777
1813 80 17895198758051741366
18186145 218 14345800452291227652
19141452 34 17703789267018517895
193927 3 18261685817231658874
19784866 240 18113620066607546794
200 152 17458349606912925512
20374829 77 18411698777083435899
20645477 56 8142084269338952881
20645477 70 18266176321946459277
21267235 1 18409455781921292883
21637258 2 18187072941323193682
221357 26 14851598882159133279
22224240 67 16415469468197981918
22646028 28 18335139799605476906
2297311 6 18201729410115441884
23253445 4 16343702144723144138
23402539 116 18411133593646937060
23402655 69 13262394457885013874
23559900 14 18339639061295032921
26918003 58 16558751226143394219
29717793 49 18040436581242122766
3004659 81 18113618980444992710
3060560 45 15647052681577099626
335352 9 18411699890350313021
351380 3 18333447638241350299
42 15 18201721764614718867
4325135 7 18408604799472801324
465052 167 18337400460559504327
5104073 3 18129671932083823083
559249 180 18260824839666269131
59682541 52 14346335888568126322
59755656 215 18339078194780798879
7364860 26 18056200416947100905
76465 3 18410571799039490831
7970288 3 18409445916466511651
8863177 126 17825964881878862891
9709674 26 18122342647491762563

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.42
1.75
1
1.85
0.54
0.12
-7.29
-0.7
0.48
-0.15
-1.09
0.03
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.413

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$