12149038
  -OEChem-10201913313D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.4663    0.8713    1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.0386   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -2.6217   -0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.2577   -0.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8693    0.8038    0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0254    2.2043   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    0.1756   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.6051   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.5609   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.6493    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.4408    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.3659   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.1888    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.0362   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.1410    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -3.9458    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.2174    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.3811   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.3401   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.2444   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    2.9635    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.1733    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.5287   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    3.5728   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    2.7395    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.8495   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.5303   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.6114    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -1.9674    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.6748    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -2.6654   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.5540   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.2321    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.3398    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -4.3110    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -4.6526   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -3.9428    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.4791    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.3947   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -1.3869   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.3754   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12149038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
62
57
31
55
35
16
11
59
36
68
46
18
34
45
63
61
56
2
23
33
30
64
22
9
20
12
58
15
14
51
39
32
24
65
3
28
66
48
21
10
7
4
67
38
60
42
25
49
50
27
13
29
47
41
26
43
8
19
44
5
52
69
17
53
40
6
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.27
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.27
17 -0.15
18 0.28
2 -0.36
3 -0.9
30 0.4
31 0.36
32 0.15
33 0.15
34 0.15
38 0.15
5 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
6 11 12 13 14 15 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00B9612E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.1213

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16272203115730073658
11543360 7 18338530719984422076
11640471 11 17603866654886419908
116883 192 18053084410269246607
12173636 292 18192697965343482501
12202030 40 17703792582242497102
12500047 106 18338784616427342714
12553582 1 18118119410276294331
12714826 92 18337675320911890043
12788726 201 18040997384234323995
12841375 5 17038678430957011419
13538477 17 18187351134512055208
15279307 12 18041548131658052211
15342168 16 15213604276815997412
15669948 3 18259981569786719797
15852999 172 18128241312077653519
15906896 17 18040998410725810771
16752209 62 18335404760881301399
16945 1 18339066143017728313
17357779 13 17914599790810606799
18186145 218 17774146886819616705
19868273 293 18334011653378010508
20600515 1 18269533027535249848
20645476 183 18187081711461529551
20645477 70 16558457635285338444
20871999 31 18409732884679026423
21452121 199 17688288497860290211
22112679 90 17821995494098310688
23366157 5 17252297614895496437
23493267 7 18411702049901250142
23526113 38 17560221613688492426
23557571 272 18269824479662596408
23559900 14 18272083873748230258
23598288 3 17967814929470990515
23598291 2 17459178608240879746
2748010 2 18055336192417440811
458136 41 17908147573379948697
474 4 16371019498652583796
4921388 177 18342468031835623382
53748568 43 17749393650389027018
6049 1 17988925625749140248
74978 22 18408879629359787864
7615 1 17458889514298050312
77492 1 17604139329311695192
81228 2 18269542987911957987
88987 49 18336531760072996584
90525 40 18114177476195418827
9709674 26 18059278955072881388

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.78
2.9
1.59
6.25
3.02
-0.4
0.3
3.13
-4.79
0.42
1.49
-0.15
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.949

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$