96373
  -OEChem-09032120093D

 36 38  0     1  0  0  0  0  0999 V2000
    2.4563   -0.3889   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.1508    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.3719   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.2846   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -2.0933    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.4332   -0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.2530    0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.2097   -0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.2084   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.5598   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.9624    0.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4282    0.3962   -0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    1.1841    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7372   -0.0209   -0.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2920   -1.2201    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.0371   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.7756    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.1696    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -1.1063    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.3245   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    0.4147   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.1820   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.2332    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    1.2906    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.2234   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -1.5697    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -0.9841    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    2.5180    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.3522    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    2.2412   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -2.4820   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.5065    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    0.7887   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    1.1626    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    3.3610   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.7244   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96373

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.85
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 -0.03
17 0.04
18 0.14
19 0.72
2 -0.68
20 0.56
21 0.3
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
35 0.4
36 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.58
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
3 6 7 17 cation
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0001787500000003

> <PUBCHEM_MMFF94_ENERGY>
51.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.126

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261105309752657453
10608611 8 18340203089337856504
10646746 165 18409446977259201228
1100329 8 16755785586546188224
11132069 177 18334012822136564261
11405975 8 18413110541381277019
12236239 1 17022621978803193340
12403259 226 18340483460692374137
12403259 415 18334290933774405597
12403260 363 18411692171450030535
13134695 92 17346307177435680024
13675066 3 18272642438060189370
14866123 147 16830664540707363458
15042514 8 18261962959288345251
15196674 1 18410011069568324195
15219456 202 18271525389748484840
17349148 13 16630529514168357878
17492 89 18336829783480304850
17804303 29 18409733962684402774
18186145 218 18272660029898009088
19049666 15 18412823616381185552
19591789 44 18410011035372642411
200 152 17489866038239221247
20510252 161 18339081596315327761
20645477 56 18336542819466285504
20645477 70 17917435319787487022
21065198 57 18410575080394491974
21267235 1 18336273357486779907
21279426 13 18051130294264242286
21524375 3 18410573955472100799
221357 26 18343299236951688565
23175994 123 17775007860274148664
23402539 116 18411130372848804575
23559900 14 18411418427788947092
3004659 81 18115596920924284150
335352 9 18338234838848526671
350125 39 18335704884426513765
351380 180 18342171163701385559
4214541 1 18408886213433597052
495365 180 17489012856018401120
5104073 3 18410294739373732707
59755656 215 18262516971029415983
633830 44 18335132115909179463
69090 78 18201434813539128711
7364860 26 18267582403702692487
77779 3 18409168830929578692
9709674 26 18337113466191213114

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
9.33
2.53
0.82
0.76
0.14
-0.08
-0.17
0.5
-0.19
-0.12
-0.37
0.17
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.829

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$