70640625
  -OEChem-05122413543D

 35 37  0     1  0  0  0  0  0999 V2000
    1.9171    0.9102    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -2.2362   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.7109    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    2.9349    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    0.4389    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    1.8752   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.3476    0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.8037    0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    1.2512   -0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.9007   -0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980   -0.1307    0.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1513   -0.7980   -0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2272    0.6148    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5591    1.6620   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.1500    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.6530   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.7564   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -2.8237   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.3931   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -1.5881    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -0.3703   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.7539    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.9964   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.6947    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.6986   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    1.4640   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.5829    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    2.3301   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -2.2713   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.8638   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -3.8466   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    3.5847   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -2.5385    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    2.1447   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    0.9645   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640625

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.28
19 0.41
2 -0.56
20 0.47
27 0.4
28 0.15
3 -0.68
32 0.4
33 0.15
34 0.4
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0435E3F100000001

> <PUBCHEM_MMFF94_ENERGY>
52.5153

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060416915464396569
10608611 8 18335417945898364497
10616163 171 18338519745604515087
107287 299 18273500082609520926
10871710 139 17112418269306116172
12633257 1 18264489490225004592
13296908 3 18260548935293621235
13544592 145 18122632660863360359
14115302 16 16226056599764349987
15196674 1 18333730230352188745
15219456 202 18410293618455651043
15375358 24 18407757041109723975
15375462 6 18261393381819889280
16945 1 18193285082861061066
18175812 5 18408039615181344134
18186145 218 17095516288484226969
200 152 17632004265758833427
20201158 50 18342175505808190491
20279233 1 18411702050138776227
20645477 70 18342454816205702223
21501502 16 18338803320809755656
21524375 3 18266464389946252872
221490 88 18335146384175561250
23227448 37 17622167188808332844
23402539 116 18187917365847052775
23557571 272 18114759208056682223
23558518 356 17840594691123477265
23559900 14 18335697200724909090
2748010 2 18335996298110969947
296302 2 18410014359908996289
3060560 45 18272938219847250556
458136 41 18059030469919644150
495365 180 17916566718032882129
5104073 3 18260548931030601993
58051976 378 18411698759977361388
633830 44 18193830454289163973
7364860 26 18411420592516014628
81228 2 18043265560663362889
8272917 22 18130795516412435845
9709674 26 18339925896622998671

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
7.93
2.66
1.07
3.88
0.33
-0.19
-1.72
0.09
-2.07
-0.86
-0.29
0.56
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.191

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$