5485192
  -OEChem-04242415363D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.0007   -1.3624    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7183   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    2.7146    0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -1.3102    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -1.3200   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344    1.6191   -0.6639 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.2373    1.6163    0.6658 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.1611    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -2.1606   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.8883    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.8319   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.8824   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.8356    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.4058    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    0.4075   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.0711    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.0118   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -0.0646   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.0153    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.2158    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    1.2180   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -2.8079   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.8170    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.8120    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -2.8153   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -1.2719    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.1645   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.2620   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.1713    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.2335    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.3265   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    0.2438   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.3191    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    1.6055    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    1.6113   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.9351   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    0.9294    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5485192

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
18
3
9
2
7
11
31
5
14
25
20
26
22
29
6
23
19
24
16
27
13
4
28
15
21
17
8
12
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.05
11 -0.05
12 -0.05
13 -0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.63
20 -0.19
21 -0.19
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.29
37 0.29
4 -0.57
5 -0.57
6 0.38
7 0.38
8 0.65
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 cation
1 5 cation
1 6 donor
1 7 donor
6 4 10 11 14 16 17 rings
6 5 12 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0053B28800000001

> <PUBCHEM_MMFF94_ENERGY>
68.2142

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17274823519840547606
10498660 4 17917988390751923859
11796584 16 9582148720518824234
12555020 224 12103557602670556629
12596602 18 17821726147808265336
12633257 1 16081094800451300487
12892183 10 15647602359580753863
1420 369 10809348819313267123
14251764 75 18408604755552437594
14341114 176 16298381327930757018
14341114 328 16225774020701683566
15183329 4 15769780134566392643
15188451 53 12251904798127200423
15210252 30 18343858927099039224
15519825 34 15502950739280833057
15575132 122 17916023465622718321
15778101 99 18409450314449173430
15880784 105 11025799781831582215
17870717 6 14476957900677077111
190975 80 8142084239748857974
20526848 3 18410857663446689957
20567600 247 10591771978268202612
21307412 95 12823286906591659933
21637258 2 11311787163696252422
22393880 68 15841263848386620286
23559900 14 14045441385059559851
270888 7 18410856563934769860
2748736 6 18410847767842182881
2838139 119 18201992279193514952
29717793 49 13110965344584657810
3004659 81 12967130510319771550
3014063 24 7925622298577073657
312425 54 13768478705379766917
3472631 163 18343017808939809727
465052 167 8934709033127012939
5104073 3 17748823029445187514
559249 180 8862951580679621935
57724786 102 18334852775715980586
5924683 9 16443068343947865491
59682541 52 16630252415989896358
7808743 9 18335416928460548810
960060 61 13470396786352168155

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
18.29
2.36
1.41
0.03
0.86
0
17.98
-0.02
0
0
0
0.05
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.91

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$