49786546
  -OEChem-04242417563D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.5185   -0.9034   -0.1547 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -4.6438    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.9925   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.1446    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.2260   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.3885    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -0.0892   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    1.2872    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.6099   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.5579   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.6501    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -2.5701   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.5108   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.5387    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -4.0742   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.9831    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.0068   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.9021    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530    0.9376    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -0.0523   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    0.4199   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    3.0600    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -6.0542    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    3.3898   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    2.6677    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.5899   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.1417   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -2.3573    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -4.3055   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -4.5030   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    1.3877    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -0.3713   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    3.3790    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.2130    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    1.3561   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5157    1.3048    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252   -0.4532   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100    0.3848   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    3.6548    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -6.4367    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -6.5186    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -6.3127   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    4.2376   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    2.8266   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786546

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.01
11 -0.15
12 0.37
13 0.05
14 0.72
15 0.28
16 -0.15
17 -0.15
18 0.51
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.29
23 0.28
24 -0.3
25 0.15
26 0.4
3 -0.87
31 0.15
32 0.15
33 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.62
6 -0.87
7 0.04
8 0.26
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
1 3 donor
1 6 donor
4 4 5 6 14 cation
5 1 7 8 10 11 rings
6 13 16 17 19 20 21 rings
6 4 5 7 8 9 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02F7AEB200000001

> <PUBCHEM_MMFF94_ENERGY>
63.8715

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 18049439245455368028
10411042 1 17906734696126798502
10595046 47 18272650152270014613
10906281 52 18335149733780988848
11135926 11 18411692210083812973
11719270 70 18410283740236748104
11763715 3 17474413287380736662
11991303 11 17970633111460155646
12107183 9 17767977428887939305
12236239 1 17846501439666065365
12597179 24 18260552272335673450
13533116 47 18272365352988350739
13540713 5 17987523611254285057
13631057 29 17984134031949479095
13785724 45 17695638350729633583
13911852 28 17906169547577428515
13955234 65 18412544279987147050
13968360 50 18409158939846742956
14790565 3 18267306619737178996
15042514 8 17401209366534368266
15250474 111 18059559301196523519
15927050 60 18341895241928413791
1813 80 17983021055055995679
18335252 98 18336829810309755707
18681886 176 15769492140114689529
19427546 62 18266459991731118532
20505436 4 17988928907278208527
20554085 129 17845923144000114168
20645477 70 18335414635011017423
21033648 29 17603863374264661653
21054139 6 18128527365864061421
21065198 48 18060139817697780801
21796203 349 17836963033923372275
23559900 14 17968395458498947623
314194 84 18193565471523009771
3421961 26 18267303136270256107
345986 75 17773029753141063595
4073 2 18409173242573304347
4340502 62 16443054037264239320
504843 32 18045218499562355030
5104073 3 18059861611296216859
5385378 56 18412268332686334048
5758199 1 18272092750628837249
59755656 215 18410296904238060172
621550 34 18334290950986020908
6669772 16 18410013251486083550
6679774 75 18261096480054681090
6898599 12 17687193397655350404
77188 2 17905890271676389702
7970288 3 17977943489264624891

> <PUBCHEM_SHAPE_MULTIPOLES>
471.96
14.27
5.89
0.88
10.28
12.82
-0.03
-12.55
-0.83
-14
0.87
0.89
0.01
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.215

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$