70680603
  -OEChem-04252411553D

 31 32  0     0  0  0  0  0  0999 V2000
    1.8519   -3.7440   -0.5766 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.6058    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    0.1713    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    1.7966   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    1.4571   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    2.7771    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.8909    0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.7031   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -0.2464   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.1829    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.2577    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -2.0297   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -1.5842    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.7776   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -2.4702   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.1652   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.5258   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.4869    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    0.3718    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    0.9081   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    1.6738    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.2191    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -2.7344   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.9737    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.2711   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.9657   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -1.0378    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -0.2841    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.0512   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202    0.4382    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.2919   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680603

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
14
29
7
11
9
28
6
10
13
21
25
24
20
16
5
26
27
2
17
4
19
8
12
15
18
22
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.09
18 0.16
19 0.34
2 -0.36
20 0.63
21 0.66
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
30 0.5
31 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 20 anion
3 5 6 21 anion
6 7 9 14 16 17 18 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0436801B00000001

> <PUBCHEM_MMFF94_ENERGY>
62.8727

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967816071626504969
10411042 1 17691687788725306982
10835480 77 18335415717680971061
11796584 16 13039182615505650764
12236239 1 16773506669160319803
12403259 118 17896320405761670752
12403259 415 17969501511767662391
12633257 1 16008751359307504940
12730499 353 18411424994356528058
13288520 33 10375875177857050809
13631057 29 17986662878544547791
13955234 65 18337955567502022194
14528608 73 18272364295571925013
14790565 3 18266742561539536724
15183329 4 14836132048139034308
15342168 16 18411978074485263068
15475509 35 16226878940452766162
15961568 22 18113337492135553092
17834072 32 18338794641171454132
17980427 23 17531531000149333639
1813 80 11747210213414381138
18335252 114 18341043052361594124
19784866 170 18334858328923681593
204376 136 18413106195196457858
20554085 129 17703493473042777442
20612939 158 18200878370593022902
20645477 56 18260264140507592125
20645477 70 18129660773226537847
21033648 29 18269265941205305144
22224240 67 18335138730559501675
23559900 14 17677627358102940855
25147074 1 18270942614485345806
2916195 48 18113898243677095745
293599 30 18412263978085056024
335352 9 18412826889953451686
350125 39 18052820531066594219
3545911 37 18334014990630993908
474 4 18342457045188006424
5104073 3 18115031784378088505
56616090 163 18412549833886431542
59682541 35 18187937218246127337
59682541 52 16773527572776706228
6025842 7 18271241616917376566
621550 34 18188205403549538447
6327066 14 18338231686986570700
77188 2 17690842259962030782
7970288 3 8934734292094379440
8272917 22 18271525295275405550
9999458 23 18336264544810267086

> <PUBCHEM_SHAPE_MULTIPOLES>
390.57
13.88
2.63
0.84
1.6
1.52
-0.01
-11.52
0.46
-3.41
-0.52
0.45
-0.03
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.881

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$