5330286
  -OEChem-09052306113D

 62 66  0     0  0  0  0  0  0999 V2000
   -3.9882    2.3983   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648    0.8986    1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.7200   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -1.0513    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    0.0584    0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182    1.6708   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -3.3469    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.7696    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.6890    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6345   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    2.5981    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.5605   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    3.6884    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.8289   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.6690    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    1.1993   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -1.5833    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    0.1860    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -1.1383   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.9189    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923   -2.2336   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    0.6860    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.3910    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.1597   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -2.3718    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    1.7892    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.2928   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.6756    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.9247   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -2.0442    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.0655    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.0406    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -2.7681    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    1.1265   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    2.1134    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    3.0466    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.8244   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.0903   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    4.6295    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    3.3731    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.9555   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.7097   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -3.7329    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    1.4062    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.1275   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    0.3993   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.2165   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -2.8628    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -2.8585   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -1.8424   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.8260    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396    1.1664    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -0.3756    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    0.2235   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    1.9359    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -3.7790    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    0.6599   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    1.9831   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3096   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   -2.6169    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.0395   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -3.8531    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 55  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5330286

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
18
10
7
29
4
11
20
9
2
13
14
12
19
23
17
3
16
5
25
21
8
22
6
24
27
28
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.3
15 0.43
16 0.62
17 0.03
18 0.03
19 -0.17
2 -0.57
20 0.16
21 0.14
22 0.49
23 0.37
24 0.37
25 0.72
26 0.27
27 0.27
28 0.1
29 0.06
3 -0.48
30 0.41
31 -0.15
32 0.16
33 -0.15
4 -0.62
43 0.15
5 -0.84
55 0.36
56 0.4
6 -0.9
60 0.15
61 0.15
62 0.15
7 -0.62
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 5 cation
1 6 cation
1 6 donor
1 8 donor
4 4 7 8 25 cation
5 10 11 12 13 14 rings
6 3 15 16 17 18 19 rings
6 4 7 15 17 20 25 rings
6 5 6 23 24 26 27 rings
6 9 28 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
40

> <PUBCHEM_CONFORMER_ID>
0051556E00000001

> <PUBCHEM_MMFF94_ENERGY>
112.2749

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620079503070019
10006869 2 18337660911033075598
10290309 65 18261668160806117535
10411042 1 17833834151066205419
10454371 7 18271815635581365452
10670039 82 18336557045257456118
1100329 8 18410859884836000811
11049842 53 17758957408797603593
12838862 33 18336812152459687173
13402501 40 18342737446955876920
14117953 113 18407478864468048028
14394314 77 18411423895277741769
14765038 42 18129396924921918577
14790565 3 17476361600547476161
15001296 14 17970350532703957828
15131766 46 14906173210976569938
15274700 259 17751614621592705205
15276724 80 18340768130834745741
15320467 1 18410574002896420408
15419008 145 18261660486753782984
15927050 60 17837772592645818925
15961568 22 18410014329997083054
16992787 43 18338513046236606149
17899979 19 18333452040952282309
18336668 15 18113621230881223333
18608769 82 18412544336032783162
19611394 137 17970641906757496314
20642791 178 18188504557439950781
23559900 14 18270111435023130937
24771293 8 18343306942745392745
335352 9 18411415112686345429
350125 39 18410855456350191706
3918712 181 18337109077499781188
4073 2 18114186349793928090
4197921 191 18260551113780952428
44249763 50 17702651307228616506
46194498 28 17844816884810177550
5776283 40 18267308815225057968
59567204 34 18410575119318352852
59755656 215 18412826885246943006
9961470 85 18123745628582256128

> <PUBCHEM_SHAPE_MULTIPOLES>
632.52
19.34
4.33
0.9
22.72
0.89
-0.07
4.77
-1.48
-1.4
0.18
-0.02
0.52
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1371.714

> <PUBCHEM_SHAPE_VOLUME>
340.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
