132306307
  -OEChem-06192423273D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.7570   -2.2212   -0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    0.8830    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    1.0205    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -0.8518   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.3485   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.4904    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.6450    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.8626    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.4778   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.9686   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -1.1077   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.4038    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.0380   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.4517   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.3922   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    1.6265   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    1.8467    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    1.0655   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.4185    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.6192    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.6459    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -2.0223    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.6623    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.2836   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.5566   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -1.9437   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -2.9249   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.7845   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -0.0301   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.1692   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    2.2365   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.6041    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    1.0519   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    1.6386   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
10
6
40
4
24
29
5
15
36
25
21
37
8
43
33
42
19
38
41
23
20
18
30
44
11
13
45
35
39
7
31
9
16
17
14
2
34
28
26
32
22
12
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.3
11 0.71
12 0.62
13 0.05
14 -0.15
15 -0.14
16 -0.15
17 -0.01
18 -0.3
2 -0.28
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.66
5 -0.73
6 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
5 2 13 14 16 17 rings
6 4 6 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
07E2D58300000001

> <PUBCHEM_MMFF94_ENERGY>
28.0661

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341324531042350225
10670039 82 18340491071448905788
10681291 71 18343025450192907929
11056379 131 18267306606788986823
11370993 144 14418397854861375917
11543360 7 16056585608109848504
12390115 104 18340499906248829155
12555020 224 15195290824155431980
12670543 26 18130796629389129988
12892183 10 16516533171198365113
13288520 33 11095888163491997797
13675066 3 12324233967031251346
13690532 89 11671778269403108396
1420 369 9367343751632855644
14251752 14 18411423895735937286
14573314 32 17989491818402967532
15183329 4 18339932528727509814
15239154 128 18407476665375875592
1601671 61 18260829289410799492
17349148 13 11383833800713659924
17834072 8 17988927773338490972
1813 80 11455894689207522544
18186145 218 17988647432190773370
18927931 339 8502378836144938640
19784866 170 17676773084579976069
19784866 240 13039189208053498696
19784866 34 18259985955096268978
200 152 13902195867847041996
204376 136 17967251983569969235
20612939 158 18336547093211998078
20621476 91 11026089039568672796
20645477 56 18412831287340507975
20645477 70 15985108518205559972
20671657 53 12535341315997492010
20871999 31 18340206396615661958
21637258 2 12823016374980200620
231179 274 18187077317514761357
23402539 116 18410572912195656476
23402655 69 18411702093336135294
23557571 272 18270973443417179110
23559900 14 18131353025433525296
293599 30 18409169909108892260
32948 21 18273219681944242700
350125 39 18336550529491400195
351380 3 10735876175179843548
474 4 17822015315229749076
4990 188 17489584554567015956
5104073 3 18261386745831927146
56616090 163 18342746186797683815
59682541 52 15553598471009393533
633830 44 18270953639750167028

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
11.31
1.95
1.11
7.66
0.75
-0.03
-7.37
3.19
-1.24
-0.04
0.53
-0.2
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.026

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
