9908880
  -OEChem-05092411123D

 48 51  0     0  0  0  0  0  0999 V2000
   -3.3160    0.0771   -2.3942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -2.8894    2.0802 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.0585   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    1.3152    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.3644   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    3.2615    0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.2860    0.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -2.6204    0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -2.4028   -1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -3.2875    0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    2.6971    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.2900    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    2.0010    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.2974   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    4.2215    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    0.8637   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    3.1495    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    2.6704    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.1302    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.3133   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.1563   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.1116   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.6408   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.9156    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -2.1599    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -1.8851   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -2.6447   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -2.5303    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.1258   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.9363    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.1098    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    2.4564    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.6303   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    1.2257   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.7742   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.5610    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    4.5324    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    4.7729   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    4.2181    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.4608   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.6719    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.5521    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -2.2624   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -3.6136   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -2.8603    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.4906    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -3.1751    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -3.5484   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 22  2  0  0  0  0
  9 29  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9908880

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
59
49
74
81
60
41
71
46
80
79
13
31
43
75
30
64
29
28
77
47
62
54
15
34
27
19
76
53
63
36
33
39
67
22
51
61
55
56
32
66
57
11
5
44
40
18
12
6
37
9
69
52
50
45
35
38
10
42
7
68
70
20
26
48
8
21
16
14
25
17
2
78
3
58
1
65
72
73
24
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 -0.71
11 0.14
12 -0.12
16 0.59
17 -0.11
18 0.14
19 0.13
2 -0.19
20 0.46
21 0.05
22 0.01
23 0.19
24 -0.15
25 0.19
26 -0.15
27 -0.15
28 0.26
29 0.37
3 -0.43
39 0.15
4 0.51
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.65
6 -0.34
7 -0.34
8 0.31
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
3 4 6 18 cation
3 4 7 19 cation
3 8 9 22 cation
3 9 10 29 cation
4 11 13 14 15 hydrophobe
5 4 6 7 18 19 rings
5 8 9 10 22 29 rings
6 21 23 24 25 26 27 rings
6 4 5 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0097329000000004

> <PUBCHEM_MMFF94_ENERGY>
69.2381

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.089

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18050282871072728884
1100329 8 18194968439711841833
11135609 12 18408323280718236585
11135926 11 18196083567745481477
11227688 84 18124879207636968687
11578080 2 17677036954770922244
11991303 11 17323238590499135396
12107183 9 18199488579859130433
12553582 1 18121496847655092154
12788726 201 17614851708482885274
12969540 37 18408321073484600902
13140716 1 18270403780535492449
13257819 37 17682984424136041516
13911987 19 17832140902615585901
14251757 5 17976548216954261886
14508693 111 18115581544339828994
14844126 61 17904202525232168954
14863182 85 17975987779583576268
17492 89 18412822490926102791
17909252 39 18340219565207054506
20028762 73 17262728079801635935
20101258 96 18269004093716998462
20693207 138 18040994046934004119
20775530 9 18261396628567505151
21315759 227 18187642535227142026
21458453 9 17984953009245907714
221490 88 18410863152720563598
22440779 20 17170714075474163185
23366157 5 18260833687526109596
23559900 14 18339351981385962009
25222932 49 17839460334558073687
3383291 50 18198618827554676647
3737641 26 18268164212914844271
4280585 95 18192418685358433674
463206 1 18193844747481336772
5265222 85 16107576173382978718
5486654 36 18337682892844183491
57307002 85 17387984328293692369
613672 6 18267006272515797326
6669772 16 17981894348228200964
6673363 416 18270129990758884422
86090 222 17759540140921426251
9709674 26 18410288103865615297

> <PUBCHEM_SHAPE_MULTIPOLES>
541.52
10.22
5.66
1.48
4.33
0.42
-0.02
-8.76
0.2
-6.02
-0.66
0.49
-1.09
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.734

> <PUBCHEM_SHAPE_VOLUME>
297.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$