6037
 OpenBabel05082101303D

 51 53  0  0  1  0  0  0  0  0999 V2000
    7.3104    1.7843    2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.8329    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    2.8203    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8038    0.2516   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315   -1.5794   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -2.3478    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    0.3502    0.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.3521   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886   -0.9301    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    1.5286   -0.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    1.7951   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7845   -0.5762   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9880    1.3382   -0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    0.3904    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7634   -0.0859   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -0.1282   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.7759    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.6657    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    1.7914    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.4581   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -0.7658    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.4391    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.2116   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -1.3355    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    0.3154   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -0.1392    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -0.5928   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.3239    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    1.0187   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    1.1979   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -1.1624    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    0.6974   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.2864    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    0.5651   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124   -1.0860   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.8568   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -0.8102    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    1.2006    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -0.4547    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -1.8577    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -2.1264    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.8080   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    0.1487   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -1.9597    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.9981   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    1.8539   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    2.6910    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922    2.5096   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2849   -0.0364   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044    2.3252   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8716    0.8407   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 48  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  1  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 27  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6037

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
59
25
52
9
55
43
5
49
56
53
37
12
39
58
32
41
40
11
10
13
42
36
16
15
30
3
50
19
51
28
18
60
54
34
46
22
45
8
35
57
38
31
48
24
29
14
26
23
21
7
33
47
20
2
44
17
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.65
10 -0.55
11 -0.62
12 -0.66
13 -0.85
14 0.36
16 0.06
17 0.54
18 0.09
19 0.66
2 -0.57
20 0.1
21 0.51
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.17
27 0.66
28 0.4
29 0.41
3 -0.57
30 0.16
31 0.69
32 0.55
38 0.37
4 -0.65
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.5
48 0.4
49 0.5
5 -0.57
50 0.4
51 0.4
6 -0.57
7 -0.73
8 -0.87
9 -0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
3 1 3 19 anion
3 10 11 29 cation
3 4 5 27 anion
6 10 12 28 29 31 32 rings
6 18 20 22 23 24 25 rings
6 9 11 26 28 29 30 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
27

>  <PUBCHEM_CONFORMER_ID>
000017950000003B

>  <PUBCHEM_MMFF94_ENERGY>
94.595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.715

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15719392828269644700
10666366 153 18342181068307543956
11315181 36 17095245826647721243
11719270 70 11314301733118721608
11991303 11 17060048302382651174
12089408 11 16732980933533417123
12664476 115 18113334211655829148
14251764 18 17603580837803151227
14428016 248 16950287307951071823
150020 25 18343018904414913473
15247644 1 15410894054787374893
15392192 104 16081093683902060426
15461852 350 18334580170105198871
1577012 14 18187918470360776795
15840311 113 18341611555702746508
15980000 95 16805044012281818549
16992610 120 17822020804863234726
1754911 235 18413666916167049005
18335252 114 17703788137663704120
20105231 36 15123500442314647365
21130935 74 18187077313784972891
21792961 116 17274826830875334339
21792965 169 17560817545503252024
21895431 317 16056328198890245478
22224240 67 17821721749925557315
23559900 14 18335973252118098801
24771293 8 17385725772670575519
249057 3 17775567555375576270
4073 2 17530688693361135635
4625314 4 18130786801792053295
5028188 123 18261117426208996550
5758199 1 17749385962403102379
59521099 67 16917064474351947976
6126387 218 10953454133454319631
6438161 24 13542462051771028590

>  <PUBCHEM_SHAPE_MULTIPOLES>
588.46
36.75
1.87
1.39
4.06
0.39
0.34
5.78
13.72
0.14
-0.53
-4.67
0.13
2.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1260.766

>  <PUBCHEM_SHAPE_VOLUME>
319.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
