12800105
  -OEChem-05042420333D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.9153    0.5552   -1.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -2.4766    0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.5740   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.2340   -0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.4457    1.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    1.8149    0.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.4915   -0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.7671   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.3870    0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.1421    0.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6980   -1.1529    0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9898   -0.4239   -0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2401    0.2393   -0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6755    1.3762    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.2821   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.4958    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    0.7127    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.4359    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.6432   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -1.9082   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.6254    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.1016   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.2026   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    1.5274    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    1.2048    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -2.3860    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -1.4411    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -2.4208    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    2.1354    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    2.4602   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -2.5959   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.2856    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    1.1623    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12800105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
9
15
6
3
2
13
10
14
11
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 cation
1 9 donor
3 4 6 16 cation
3 4 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00C3506900000001

> <PUBCHEM_MMFF94_ENERGY>
38.5961

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411978087333494757
10922523 26 18413108351090465245
1100329 8 16609418581487255883
11471102 20 18272645745126972068
11578080 2 14853547332738219430
12236239 1 16486978426870233815
12500047 106 18410569595700155911
12507560 40 18413673508678130045
13296908 3 18412826880361365926
13544592 145 18267029349453765126
13675066 3 18343018899935453008
15196674 1 18413107247347082542
15219456 202 18412544323047511470
15375358 24 18413384341562711246
15653759 3 18334015016484972891
16945 1 18268992166386933359
17804303 29 18335428984317541807
18186145 218 18188769444477309358
19049666 15 18410576167242945851
200 152 17774432889139802183
20279233 1 18410292540535151102
20510252 161 18411140251410482025
20645477 70 17774719766879319006
21065199 12 18411140246609209755
23402539 116 18338507664526299375
23559900 14 18268427945877936654
25 1 18266173933659890639
296302 2 18201718470464441164
495365 180 17702645688656642746
5104073 3 18411698764361948250
69090 78 18342737472578357807
77492 1 16415759747266636734
81228 2 17841449037501597616
8809292 202 18409451362473518882
9709674 26 18412547638694036574

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.36
2.22
0.88
1.46
0.15
0
1.06
0.73
-0.9
0.23
-0.28
-0.1
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.541

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$