3163691
  -OEChem-04172420413D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.3665    1.0792    2.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.5526   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.4413    1.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.5116   -0.8873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -1.3504    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.1738    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.7450    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    0.2256   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    1.0093   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.0242   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.7650    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -0.1254    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -0.3767   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.0283   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.3276   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    2.3248   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.2582   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.6073   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -0.6965   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    1.5741   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -2.4929    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -3.7406    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.4237    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -0.1580    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.0040   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.5199   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    3.1384   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   -0.4801   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    3.6318   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    0.2247   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   -1.2279    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3444   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.5016    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    1.7957   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -3.8826   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -4.6096    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.6529    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163691

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
3
13
8
11
7
10
5
4
9
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.12
11 0.63
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 0.57
22 0.06
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
33 0.37
34 0.15
4 -0.63
5 -0.55
6 0.12
7 0.36
8 0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 3 4 6 7 8 11 rings
6 6 8 12 13 14 15 rings
6 9 10 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0030462B00000001

> <PUBCHEM_MMFF94_ENERGY>
71.6961

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917140624368604516
10616163 171 18407759243985484830
107951 10 18339642218586463407
11370993 70 18338234843185958390
11543360 7 18334866043191542476
11582403 64 15972355226779378833
11796584 16 18340205177362265214
12236239 1 17458345195517477420
12500047 106 18337666421417613508
12553582 1 18117840126007048731
12714826 92 18271815665203063759
12788726 201 18115884051465133303
13544653 18 16845296012399435236
13583140 156 18202556268523773198
13590594 115 10986679708166849603
14251757 5 18187649162725799939
14251764 30 17825967080712435243
14386348 63 17632576041759239446
15042514 8 18334863857343261003
15463212 79 17968090910873117690
16752209 62 18188474874783915147
19784866 135 18336550537907670963
20645477 70 16845567587566134876
23175994 123 17418373584356349505
23402539 116 16950285083643425812
23557571 272 18267577082048094728
23559900 14 18342734101260671288
26918003 58 17989204824572505804
394222 165 15831451480171230377
4921388 177 18411705374190125837
57527295 17 17201340877208018101
602551 16 18410005550820367442
77492 1 17385715877208564193
7970288 3 18046348805884987627
9709674 26 18199738301462372789
9862886 166 18343301470698601322

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
10.23
2.77
1.46
10
2.72
-0.52
1.59
2.53
-5.53
0.06
1.09
-0.41
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.985

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$