8593
 OpenBabel05082101303D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2745    3.3806    0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    2.5172   -0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -1.2724    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.1456    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -1.3161    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -0.0631   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.0863   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.1347   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -0.1010   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.2283    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -2.5397    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -1.4653    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.6222    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.9661    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.2046   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    2.3579   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.9299    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.2407   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -0.1734   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.0779   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.6310    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.4607    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -1.5260    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -3.5916    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.8328    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.0483   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    1.7577    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291   -2.0987   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -0.2021   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    4.2322    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8593

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.5
5 0.31
6 0.31
7 0.09
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 16 anion
6 3 4 5 6 7 8 rings
6 4 5 10 11 12 13 rings
6 9 14 15 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000219100000002

>  <PUBCHEM_MMFF94_ENERGY>
69.6522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130783452303176847
10411042 1 18121499060001645090
10616163 171 18271525407324818319
10967382 1 18410011074216706368
1100329 8 18337950203472607874
11265709 11 18264768753784460234
11471102 20 18408602560866249830
11578080 2 17772721958331093169
116883 192 17981611463900407886
11806522 49 18409728443530153515
12107183 9 17981049613790911113
12236239 1 18059855052485737035
12553582 1 18265607685040262598
13009979 54 17916598526460202819
13140716 1 18264200495129908114
13167823 11 18342175579307957231
13533116 47 18340204189577419567
138480 1 18410855456060613008
14251717 144 18409445907812448414
14790565 3 18192719071113955388
15042514 8 17545036005547953490
15196674 1 18411418375890890179
15375462 189 18189053101271441907
15442244 35 18340488855176735073
15536298 74 18342737437737967281
16945 1 18408322185696598442
17492 89 18339923813785984183
1813 80 18199197178559312318
18186145 218 17603580838072221819
18785283 64 18115312305445005140
19591789 44 17041485483936826243
200 152 18273205392640965319
20612939 158 18335422387015686277
20645477 70 18334007328667774735
20671657 1 18341331196741721317
20832881 197 18042686092128441635
21267235 1 18340213989959942759
21478907 32 17832704565517604090
21501502 16 18341333370459221365
21641784 216 17752225915439092668
221490 88 18335708285951448347
2255824 54 18410294743795195814
22854114 111 18411139177410357197
23366157 5 18114180864982624524
23402539 116 18268421339833321318
23463225 33 18341049636097792871
23558518 356 17754454887116944706
23559900 14 18341322345172931091
23598291 2 18201428237917669351
25147074 1 18131354129266442059
2748010 2 17974300025240211122
3071541 12 18338238270817701972
3071541 37 18262242234766514020
3091708 16 9503107032541651768
312423 11 18271535268679843215
3286 77 18334011692196149343
335352 9 18267021653151887061
352729 6 17471854083397293052
3886686 26 16387859314112621434
4214541 1 18339642244514262307
4409770 3 17252016139233386708
474 4 18263361558814779533
5104073 3 18412267259598274603
543358 83 18411424985713508025
6443956 14 18337110060155046844
67856867 119 18342166821531855273
7364860 26 18411136969733740104
7471813 234 18130773547808002749
81228 2 17761788268917530546
8272917 22 18410860979203341895
84936 182 18128536165867461616
9709674 26 18408888473019463659
9971528 1 18341888563606942546
9981440 41 17762891469564011929

>  <PUBCHEM_SHAPE_MULTIPOLES>
374.29
8.57
3.01
0.7
7.92
1.48
0.01
-2.34
-0.01
-3.38
0
0.16
0.03
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
841.451

>  <PUBCHEM_SHAPE_VOLUME>
197.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
