5280906
  -OEChem-10201908303D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.8540    0.9705   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.8548   -0.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.6787    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    2.8117   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.8754    1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.1895    0.3268 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7098   -0.5746   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0151    0.7338   -1.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0940    1.7709   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    1.2617    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.6830   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.9619    1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.9042    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.5046   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.0525   -0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -1.4684   -0.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7464    0.7956    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    2.0242   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    2.0794    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -2.1513    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    0.7334   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.2200   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.2956    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    3.5371    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.9638   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.7225   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    1.7652   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    2.7896   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    1.5519    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.6797    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -1.5193    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.3424    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -2.6794    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -3.5095   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -2.6487   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.1584   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.9376    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.1672    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.3036   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    1.8008   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.6345    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.3045   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -2.0106   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.9675   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -2.6343    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    4.1819    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    4.5239    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.8209    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    3.5378    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280906

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.27
11 -0.28
12 0.41
13 -0.29
14 0.42
16 0.34
17 0.14
18 0.71
19 -0.12
2 -0.43
20 0.66
23 -0.29
24 0.14
3 -0.68
33 0.15
4 -0.57
45 0.4
46 0.15
5 -0.57
6 -0.81
7 0.41
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
5 6 7 11 12 13 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050948A00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0648

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113628876002715795
10382601 240 18120089739502415480
104564 63 17909557151085579590
10675989 125 16823880558227733444
10759866 29 17750810835157797846
11112241 14 17058912550422555640
11370993 70 17983004849843668561
12011746 2 18336270063642236855
12054548 360 18408326579405846950
12422481 6 18195501866671896968
12506688 2 18338519638420366668
12553582 1 18196371416348202904
12633257 1 18262242093101223843
12788726 201 17620757185003406464
128993 33 18267590289182922625
13140716 1 18338226167309841704
13402501 40 18263926544930651125
13533116 47 18342462577907912249
14178342 30 18049999188735912113
14223421 5 18267305520061241435
14251745 187 18335702762417400616
14386348 128 18337112374905010063
14713325 29 16383422273387279228
14955137 171 18055946241204088059
16945 1 18201155558981122342
19591789 44 18193841672427171284
20691752 17 17972309887318303518
20905425 154 17975691693117341199
21141583 151 18268717121382674070
21731228 192 17836643402519753528
22721475 48 18409730625431315469
2334 1 18409165545253392566
238 59 18125126481830883605
2748010 2 18335411421916771789
3524813 1 18410577309482518509
5939293 188 18342453708072283226
6287921 2 18050581925344709519
81228 2 17694504737129787208
9862522 239 17693633211098604952

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
6.38
4.2
1.38
1.31
1.29
-0.16
-0.04
-0.81
-2.7
-0.57
0.02
0.2
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.703

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$