60193051
  -OEChem-05142401183D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.3887   -1.6662    0.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -3.9849    0.5823 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    2.3353    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -1.2724    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.2171    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.3525   -0.4766 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4425    0.3593   -3.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    0.5534    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767    0.9385    0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9709   -0.4352   -0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3958    1.6390    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    1.0730    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.0057   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    1.3046    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    2.9690    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -2.7970   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.3003   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -0.0682    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    3.9647   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.6303   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.5778    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.8818   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -1.9008    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -2.2048   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -2.7144    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    0.0189    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.7528   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.4364   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.2972    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.0488    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    3.2790    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.6824   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -2.3248   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -3.0863   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.3977    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.0584   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    5.0009   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    4.4057   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0427    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.4966   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.2981    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -2.8365   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193051

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
11
13
1
6
10
8
7
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0396791B00000002

> <PUBCHEM_MMFF94_ENERGY>
65.2661

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17326895582645754628
10090160 65 17834391602975048013
11421498 54 17628658619089099043
11578080 2 17822284669592999685
12156800 1 14509139269759835610
12553582 1 18265621970227706498
12633257 1 18124323705103733299
12714826 92 17315356925387445646
12788726 201 17759266002307707554
13140716 1 18270680840201069568
13533116 47 18335145340915460643
13583140 156 18120941861393749575
14022347 108 17836960826319932158
14178342 30 18342734160942256224
14223421 5 18264772232438814605
14787075 74 17188133929781035695
14844126 61 17468747503783121490
14856354 85 18194689168523313758
14863182 85 17466242137405435955
15422964 175 18338220592764005722
16945 1 18124880049244797252
17134984 74 17260158513091958367
17138139 8 16402231639719772239
17818456 19 17988935427302392481
19591789 44 17472982186606631786
20600515 1 17912655604933579160
20645477 70 18193267718630322663
21421861 104 18268160910280367771
21731516 1 18261959522754683130
229495 10 18121756556196567813
23559900 14 18338227267121915883
23598288 3 17684102287625965344
23728640 28 17183611101606492170
25222932 49 17552646163990770615
2748010 2 16902443970708129828
3797600 57 17628645450661385419
4409770 3 17541943083380733940
484985 159 17323504203460047026
5265222 85 16682603184246745862
59755656 520 17545310243605439100
7097593 13 18341339937227035281
81228 2 17764276498154632024
8272917 22 18195814183296653741
90316 7 18051418365978390440

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
6.41
4.71
1.8
5.05
0.38
0.74
-3.95
-1.42
-4.08
-0.67
0.68
-0.11
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.648

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$