71315957
  -OEChem-04252406033D

 39 39  0     0  0  0  0  0  0999 V2000
    3.7319    1.7270    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -1.6610   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.3933    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -2.1959    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    1.7344   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.5731    1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.3315   -1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -2.0540    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.1235   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.9979   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.2011    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.7911   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.4082   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    0.4078   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.5506    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.1601   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.3593    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.3515   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    1.1134    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    0.4351    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.3623   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.4799   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -1.2466    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.8627   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.0595   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    1.4436   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -0.2444   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.2480   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    2.3003    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.7534   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    1.9769    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -1.0966   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.8815    1.7323 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    2.1756    1.2548 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    0.9775    2.4626 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.8883    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -0.9357   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    1.8895   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.8695    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  ISO  3  33   2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315957

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 0.14
11 0.27
12 -0.14
13 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.66
21 0.66
22 0.66
23 0.66
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.5
37 0.5
38 0.5
39 0.5
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 1 3 20 anion
3 2 4 21 anion
3 5 7 22 anion
3 6 8 23 anion
6 12 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
044031F500000001

> <PUBCHEM_MMFF94_ENERGY>
63.0325

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 15647049374125214625
10366900 7 18343301470397823768
11595378 159 15482680073843433051
11615757 297 15769775745146609624
11796584 16 18041846228796768067
12346177 29 17967811669791175135
12553582 1 17240492411165172072
12596599 1 18261680289587585506
12788726 201 17749668472346138068
13224815 77 17561366183865643197
13296908 3 18341059557240027622
13533116 47 18272089336488156007
13583140 156 18341606053316370669
13675066 3 18413387644044525989
14289901 80 17346878948692595497
15183329 4 17822001035249701023
15239154 128 9943808880724075839
15375358 24 18333444357054673368
15788980 27 16732983124161702320
17349148 13 16415191291339345421
18186145 218 18335432230990914807
200 152 17775845727395751405
20626108 58 17458617981991229872
20645477 70 18059851749312943548
20775530 9 17543071182612214274
21033648 29 17775556524934547072
23559900 14 18262239919884558582
300161 21 16443057322502250516
312423 11 15769782355217309836
474 4 14549026476244643784
5104073 3 17988648458297749083
5281201 14 8430319043252365218
5283173 99 18057880252325229121
9709674 26 18411421674262029087

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
10
1.85
1.75
0.41
0.33
0.44
1.04
0.05
-0.43
0.31
0.42
0.14
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.673

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$