132317330
  -OEChem-06192423293D

 29 30  0     0  0  0  0  0  0999 V2000
    4.6241    0.1279   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.9782    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -0.4685   -0.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.4258   -0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.4147   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.7948   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -1.2414    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    0.3632   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.6404    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.0025   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.2496    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.8133    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.8635    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.9368   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    1.5217    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -1.0540   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.3441   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.4929   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.6598    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.1415    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    1.2567   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.2394   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.3060   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -2.1938    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.2959    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    1.3452    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.3004   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    2.3789    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    1.1851    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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>
132317330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
45
17
47
20
4
2
21
26
27
44
23
9
25
36
16
38
35
46
34
41
12
5
28
43
32
14
42
29
18
11
22
31
30
39
13
10
8
3
24
15
37
7
19
6
33
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.02
10 0.11
11 0.62
12 -0.15
13 -0.01
14 -0.14
15 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
4 -0.41
5 0.18
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
5 1 4 10 12 13 rings
6 3 5 6 7 8 9 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>
07E3009200000001

> <PUBCHEM_MMFF94_ENERGY>
22.5366

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17704064127254774009
11132069 177 17967250880032172039
11543360 7 16630231585129537053
12119455 92 17489867124544122564
12251169 10 17676211264804301261
12500047 106 18130784602995852510
12670546 177 11527656514106018584
13214271 11 18408321099201748111
13675066 3 18411986874804758511
13705890 14 11169914982992409668
13760787 5 15936412259922237567
14252887 29 15430032128690155440
14911166 2 12751232610439261757
14943859 89 17274820268001587231
15209294 21 18409728439625336097
15375462 189 16081083788017990552
16945 1 17822280314601279118
18186145 218 17346325915950581342
187816 3 12607402200106670229
19026448 4 17917436440262332527
19784866 170 17967817102576586527
200 152 13045938006319484340
20112054 13 18411697681988081805
20300324 65 10663824082905129867
20432913 95 13407078080677562689
20645476 183 15123222286382603996
20645477 70 16486987180419778662
20671657 53 9943805594821178987
20871999 31 16056300805293152181
21119208 17 15985104119758063316
21637258 2 12757437193584417729
22485316 2 7925920274269333817
231179 274 17560801009024236369
23379529 103 9365903404755577473
23402539 116 17917704699571737429
23402655 69 17203890764667878328
23557571 272 17775007920851966639
23559900 14 18342182146449940670
2748010 2 17534326856445001655
351380 180 17775001267504864497
4028521 119 17775565321301693849
57096353 35 12967131596967459981
633830 44 18342170072858839844
83771 10 14634869760188657293
90316 7 17168133542583570405

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
9.04
1.37
1.11
0.21
0.11
0.09
-3.59
-2.25
-0.85
-0.26
0.04
-0.12
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.654

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
