7314
  -OEChem-10181923413D

 46 46  0     1  0  0  0  0  0999 V2000
    1.3505    0.7244    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.1519   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.9272   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.6076   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.5335   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.2647   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.7364    1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.9909    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4434    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9835    0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    1.0881   -1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.8861   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6042   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5191   -1.1827   -0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.9118   -0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3606   -0.6994    0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479    1.2578    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9893   -0.7402    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8649    0.1694   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507    2.7620    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.9686    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1128    0.7506    0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8791   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.6979   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.0774    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.9190   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.2931    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.1392    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    0.8145    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.1665    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.3616   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.6418    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    3.2441    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    3.2396    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.0511    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.5418   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.8945   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.4773   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2942   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3425   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    0.8927   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -3.0601    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.6003    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.6823    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -3.6264    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    1.7099   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  1  0  0  0  0
 11 46  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7314

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
32
43
30
9
39
36
3
44
18
21
29
7
24
38
33
23
31
8
11
25
42
13
35
28
27
20
16
19
5
37
26
45
40
2
46
6
41
17
22
14
4
34
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 -0.68
11 -0.65
12 -0.57
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.34
23 0.28
24 0.66
3 -0.68
36 0.4
37 0.4
38 0.4
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
46 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 24 anion
6 1 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00001C9200000001

> <PUBCHEM_MMFF94_ENERGY>
60.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18042411226916514941
10366900 7 17976548526587812554
10608611 8 18340203106538603952
11578080 2 16556757914831531499
12293681 4 18271812259415226608
12403259 226 18197783412901604762
12500047 106 18335421248743890135
12633257 1 18187914054928161330
12769317 202 17903905674536522813
12788726 201 17970903599399288011
12969540 114 17896584125549088149
13140716 1 18413385441454199506
13294875 104 18118099425502718410
14223421 5 18195807594410678738
14957384 54 16878211009257145628
18186145 218 18339922598124837033
18219364 16 18336839606075116905
20681677 76 18270960275221386058
21033648 29 18262510408298736677
21524375 3 18336539409488748527
221357 26 18199741445526691973
22182313 1 18057040431367436448
23557571 272 17972590262952256307
23558518 356 18188485903616353235
23559900 14 18341324595445656696
238 59 17845360219125211268
25 1 18338796684979521783
2748010 2 18125998506268604736
350125 39 18124603230376229600
495365 180 17916850392349190336
6049 1 18199191874184673536
621550 34 17623003908102184704
633830 44 18194396702460775693
6913067 236 17552901236995962314
7399639 24 17767115776221009808
81228 2 17970067953492922691
84936 182 18049147883542420129
9709674 26 18270110335442320445
9981440 41 17268028730832843664

> <PUBCHEM_SHAPE_MULTIPOLES>
423.48
8.3
3.94
1.34
0.84
1.41
-0.15
-2.3
2.85
-2.73
-1.04
-0.19
-0.41
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.86

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$