70640602
  -OEChem-05062407573D

 31 33  0     1  0  0  0  0  0999 V2000
    2.1322   -2.4699    0.0680 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.4197    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -1.1991   -1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    2.0093    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.1748    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.7558   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.4584    0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.6836    0.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    1.4305   -0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.5276    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6811   -0.4757   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5757   -1.3662   -0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1547    0.1777    0.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8981    1.4822    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.2907    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    1.4068   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.7040   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.4757   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -1.5656    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -1.1317    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    0.2633   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.7136   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.5025    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    2.2224   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    1.3300   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.0027   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -0.5663   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    2.8429    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -2.4823    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    2.2964   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.2413   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  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 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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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 26  1  0  0  0  0
 17 18  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
11
23
7
24
25
14
21
6
16
15
10
5
17
26
3
20
12
2
9
4
8
18
13
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.54
11 0.28
12 0.34
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.56
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
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 19 cation
5 2 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0435E3DA00000001

> <PUBCHEM_MMFF94_ENERGY>
42.057

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260268529616204197
10608611 8 18409727326859697096
107287 299 18059856181687531074
10871710 139 16175104475294012940
11132069 177 18259984898497351849
12173636 292 17969777493597434541
12236239 1 16370725937479288920
13214271 11 18336539525294629437
13296908 3 18412548703998653335
13544592 145 18339368448385390567
14289901 80 17704069594732187689
14866123 147 8210267210012445460
15219456 202 18412826893071986538
15375358 24 18408316709491905377
15536298 74 18411704283168296948
16945 1 18187369800709065821
17980427 23 17531525511550244996
18186145 218 18339086994809461865
19422 9 16056608629192616350
19784866 170 18335983155115158552
200 152 17417809496310044719
20279233 1 18410012130551976883
20510252 161 18410009893370271313
20645477 56 18114462267319671541
20645477 70 17917711266629545862
20871999 31 18041007241294998767
21079973 296 18261114122803651883
23402539 116 18113610214205627950
23557571 272 18334583481129020424
23559900 14 18334297522491413006
296302 2 18341610447157448737
34934 24 18334285479460929171
449060 50 18202003278103756081
495365 180 18058994095751638291
5104073 3 18334858290537937281
633830 44 17917152689390519013
7364860 26 18265045843578599154
77492 1 15051736386693158523
81228 2 17968387736332443553
9709674 26 18408888442695898303

> <PUBCHEM_SHAPE_MULTIPOLES>
341.22
8.61
2
1.05
1.27
0.17
-0.09
-1.82
-0.15
-0.51
0.03
-0.79
0.03
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.118

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$