24747026
  -OEChem-04192421123D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1351    0.8509   -0.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    2.2996    0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.9370   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.7896    0.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.2658   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.2839   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    2.0692    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    1.1811    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.2861   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.8407    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.2194   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.3976    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    2.9840   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.1770   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.2764    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.5509   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -0.3505    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.8038    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.3407    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    1.0638   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.5083   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.5175    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.5747    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    3.1856   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    3.9453    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    0.9485   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.6589    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -3.1846    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -3.0791   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -2.4291   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0100   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -2.5766    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -1.6796    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213   -0.1684    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -1.7517    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
9
6
3
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.05
10 -0.15
11 0.17
12 0.1
13 0.18
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
4 -0.9
5 0.11
6 0.4
7 0.01
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 7 cation
5 1 2 5 7 8 rings
6 3 5 8 10 11 12 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01799C1200000001

> <PUBCHEM_MMFF94_ENERGY>
53.035

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334858303459871995
10366900 7 17346023494418368074
11132069 177 18201722812380958942
11552529 35 17346588707714540318
11578080 2 18042386037002493780
12236239 1 18187653483414985390
12251169 10 18202004325986001421
12553582 1 18411698789873626318
12633257 1 17489864929710716323
12670545 47 16988550299707460544
13004483 165 18117546349605270120
13140716 1 18200599227994258307
14081887 123 18129652015840390746
14178342 30 17917162619328890911
14341114 328 18412265056243212192
14420673 8 17476643079734881286
14787075 74 18264491853206473580
15375462 189 18335142011524190358
15475509 35 17824561866270830371
16945 1 18200892690177446821
17349148 13 17846492652146770653
17780758 139 17759216537496875698
1813 80 17895770512287264446
18222031 100 18131064948132037247
200 152 17894910707179380698
20291156 8 18408321073168187034
21033648 29 16128375926290878675
21250096 35 18334855004555723539
21267235 1 18337685156170719886
21452121 71 18336830895759919516
21650355 55 18341607062517705632
2255824 54 18190189077361400148
22646028 28 18260829280588671674
2297311 6 18200889374673411766
231179 274 12967138176730594626
232386 152 18411144644592359134
23366157 5 18119811571345294821
23402539 116 18412537704819692358
23557571 272 17845665750398382556
23559900 14 17915756292480291620
23622692 118 17914888971227684791
25147074 1 17986398995747787877
2838139 119 13325743817321824427
339767 52 18409719660485609131
392239 28 18339349856083734160
5104073 3 18057058006885250219
5902787 121 18342178911664138551
7097593 13 17830729855824689826
83771 10 18333732416021193281
90316 7 18267307534290640208

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
8.42
2.61
1.09
1.25
1.05
-0.04
-5.03
1.87
-0.42
0.16
0.23
-0.23
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.468

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$